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

C50H34N4 — CID 153462312

IUPAC3-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
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3ccccc32)c1-n1c2cc3c(cc2c2cc4c(cc21)C(C)(C)c1ccccc1-4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C50H34N4/c1-49(2)39-19-11-7-15-31(39)35-26-45-37(25-40(35)49)36-24-34-30-14-6-10-18-38(30)50(3,4)41(34)27-46(36)54(45)48-42(52-5)22-29(28-51)23-47(48)53-43-20-12-8-16-32(43)33-17-9-13-21-44(33)53/h6-27H,1-4H3
InChIKeyIGCHUPSNHCNSPV-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.92
Rot. Bonds2

About 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

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 (PubChem CID 153462312) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID153462312
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name3-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
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3ccccc32)c1-n1c2cc3c(cc2c2cc4c(cc21)C(C)(C)c1ccccc1-4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C50H34N4/c1-49(2)39-19-11-7-15-31(39)35-26-45-37(25-40(35)49)36-24-34-30-14-6-10-18-38(30)50(3,4)41(34)27-46(36)54(45)48-42(52-5)22-29(28-51)23-47(48)53-43-20-12-8-16-32(43)33-17-9-13-21-44(33)53/h6-27H,1-4H3
InChIKeyIGCHUPSNHCNSPV-UHFFFAOYSA-N
XLogP12.92
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
15-(2-carbazol-9-yl-4,6-diisocyanophenyl)-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-dodecaene
CID 153462691
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
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
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
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
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3ccccc32)c1-n1c2cc3c(cc2c2cc4c(cc21)C(C)(C)c1ccccc1-4)C(C)(C)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is IGCHUPSNHCNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-49(2)39-19-11-7-15-31(39)35-26-45-37(25-40(35)49)36-24-34-30-14-6-10-18-38(30)50(3,4)41(34)27-46(36)54(45)48-42(52-5)22-29(28-51)23-47(48)53-43-20-12-8-16-32(43)33-17-9-13-21-44(33)53/h6-27H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 690.85 g/mol, XLogP of 12.92, 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-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 is sourced from PubChem (CID 153462312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).