5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile

C41H26FN3 — CID 140701599

IUPAC5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1ccccc1
InChIInChI=1S/C41H26FN3/c1-41(2)32-20-12-10-18-27(32)29-22-30-28-19-11-13-21-34(28)45(35(30)23-33(29)41)40-36(25-14-6-4-7-15-25)31(24-43)38(42)39(44-3)37(40)26-16-8-5-9-17-26/h4-23H,1-2H3
InChIKeyNUYGWRCKFNFIGW-UHFFFAOYSA-N
MW579.68 g/mol
LogP10.99
Rot. Bonds3

About 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile

5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile (PubChem CID 140701599) has the molecular formula C41H26FN3 and a molecular weight of 579.68 g/mol. Its IUPAC name is 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile.

Molecular Properties

Compound Name5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
PubChem CID140701599
Molecular FormulaC41H26FN3
Molecular Weight579.68 g/mol
Exact Mass579.21
IUPAC Name5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1ccccc1
InChIInChI=1S/C41H26FN3/c1-41(2)32-20-12-10-18-27(32)29-22-30-28-19-11-13-21-34(28)45(35(30)23-33(29)41)40-36(25-14-6-4-7-15-25)31(24-43)38(42)39(44-3)37(40)26-16-8-5-9-17-26/h4-23H,1-2H3
InChIKeyNUYGWRCKFNFIGW-UHFFFAOYSA-N
XLogP10.99
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
5-[2-isocyano-6-(2,3,4,5,6-pentafluorophenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 140704997
2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596877
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
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680337
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile?
The IUPAC name of 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile (CID 140701599) is 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile.
What is the SMILES notation for 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile?
The canonical SMILES for 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile is [C-]#[N+]c1c(F)c(C#N)c(-c2ccccc2)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1ccccc1.
What is the InChIKey of 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile?
The InChIKey is NUYGWRCKFNFIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26FN3/c1-41(2)32-20-12-10-18-27(32)29-22-30-28-19-11-13-21-34(28)45(35(30)23-33(29)41)40-36(25-14-6-4-7-15-25)31(24-43)38(42)39(44-3)37(40)26-16-8-5-9-17-26/h4-23H,1-2H3.
What are the key properties of 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile?
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile has a molecular weight of 579.68 g/mol, XLogP of 10.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile is sourced from PubChem (CID 140701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).