2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile

C27H19N5 — CID 87412124

IUPAC2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)nc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1C
InChIInChI=1S/C27H19N5/c1-27(2)20-11-7-5-9-16(20)18-14-24-19(13-21(18)27)17-10-6-8-12-23(17)32(24)26-30-22(15-28)25(29-3)31(26)4/h5-14H,1-2,4H3
InChIKeyVNBFTKMXXGLWRD-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.25
Rot. Bonds1

About 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile

2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile (PubChem CID 87412124) has the molecular formula C27H19N5 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile
PubChem CID87412124
Molecular FormulaC27H19N5
Molecular Weight413.48 g/mol
Exact Mass413.16
IUPAC Name2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile
SMILES[C-]#[N+]c1c(C#N)nc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1C
InChIInChI=1S/C27H19N5/c1-27(2)20-11-7-5-9-16(20)18-14-24-19(13-21(18)27)17-10-6-8-12-23(17)32(24)26-30-22(15-28)25(29-3)31(26)4/h5-14H,1-2,4H3
InChIKeyVNBFTKMXXGLWRD-UHFFFAOYSA-N
XLogP6.25
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
3-carbazol-9-yl-5-isocyano-4-(11,11,25,25-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),19,21,23-dodecaen-15-yl)benzonitrile
CID 153462312
11,11-dimethyl-5-phenylindeno[1,2-b]carbazole
CID 58059223
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
5-(2,6-dibromo-4-pyridinyl)-11,11-dimethylindeno[1,2-b]carbazole
CID 86664282
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-methylimidazole-4,5-dicarbonitrile
CID 67472811
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
22,22-dimethyl-3-(1-methylbenzimidazol-2-yl)-3-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122464562

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile?
The IUPAC name of 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile (CID 87412124) is 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile is [C-]#[N+]c1c(C#N)nc(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(C)C)n1C.
What is the InChIKey of 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile?
The InChIKey is VNBFTKMXXGLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5/c1-27(2)20-11-7-5-9-16(20)18-14-24-19(13-21(18)27)17-10-6-8-12-23(17)32(24)26-30-22(15-28)25(29-3)31(26)4/h5-14H,1-2,4H3.
What are the key properties of 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile?
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-isocyano-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 87412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).