Structural Complex
Chemical ID: I5O
IUPAC Name: {(1R)-2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappaN}difluoridoboron(1+)
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: [BH2-]1n2cccc2C(c2cc[n+](Cc3ccccc3)cc2)=C2C=CC=[N+]12
InChI: InChI=1S/C21H19BN3/c1-2-6-17(7-3-1)16-23-14-10-18(11-15-23)21-19-8-4-12-24(19)22-25-13-5-9-20(21)25/h1-15H,16,22H2/q+1
InChI Key: GJPRCILHMJNEIM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H24 B F2 N4 O2
Molecular weight: 461.291
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 {(1R)-2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN){1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl}methyl]-3,5-dimethylpyrrol-1-ido-kappaN}difluoridoboron(1+)
OpenEye OEToolkits 3.1.0.0 2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-8-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O-][N+](=O)c1ccc(cc1)C[n+]1ccc(cc1)C=1c2c(C)cc(C)n2[B-](F)(F)[N+]2=C(C)C=C(C)C2=1
InChI InChI 1.06 InChI=1S/C25H24BF2N4O2/c1-16-13-18(3)30-24(16)23(25-17(2)14-19(4)31(25)26(30,27)28)21-9-11-29(12-10-21)15-20-5-7-22(8-6-20)32(33)34/h5-14H,15H2,1-4H3/q+1
InChIKey InChI 1.06 SSXQFDMKTYXSAZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N+]([O-])=O)cc4
SMILES CACTVS 3.385 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2c4cc[n+](Cc5ccc(cc5)[N+]([O-])=O)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)[N+](=O)[O-])C)C)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)c4cc[n+](cc4)Cc5ccc(cc5)[N+](=O)[O-])C)C)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 168451641
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