3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile

C41H26N4 — CID 153462160

IUPAC3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C41H26N4/c1-41(2)32-16-8-4-12-26(32)30-22-31-29-15-7-11-19-36(29)45(37(31)23-33(30)41)39-21-25(24-42)20-38(40(39)43-3)44-34-17-9-5-13-27(34)28-14-6-10-18-35(28)44/h4-23H,1-2H3
InChIKeyZNJUHCHBHGZPTC-UHFFFAOYSA-N
MW574.69 g/mol
LogP10.61
Rot. Bonds2

About 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile

3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153462160) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
PubChem CID153462160
Molecular FormulaC41H26N4
Molecular Weight574.69 g/mol
Exact Mass574.22
IUPAC Name3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C41H26N4/c1-41(2)32-16-8-4-12-26(32)30-22-31-29-15-7-11-19-36(29)45(37(31)23-33(30)41)39-21-25(24-42)20-38(40(39)43-3)44-34-17-9-5-13-27(34)28-14-6-10-18-35(28)44/h4-23H,1-2H3
InChIKeyZNJUHCHBHGZPTC-UHFFFAOYSA-N
XLogP10.61
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
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
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
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
2-carbazol-9-yl-5-(15,15-dimethyl-19-phenyl-11,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-11-yl)-4-isocyanobenzonitrile
CID 153461865
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
CID 140701449
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153462160) is 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)cc(C#N)cc1-n1c2ccccc2c2cc3c(cc21)C(C)(C)c1ccccc1-3.
What is the InChIKey of 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?
The InChIKey is ZNJUHCHBHGZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-41(2)32-16-8-4-12-26(32)30-22-31-29-15-7-11-19-36(29)45(37(31)23-33(30)41)39-21-25(24-42)20-38(40(39)43-3)44-34-17-9-5-13-27(34)28-14-6-10-18-35(28)44/h4-23H,1-2H3.
What are the key properties of 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile?
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 574.69 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).