3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile

C32H28N4 — CID 140705042

IUPAC3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C(C)(C)CCCC)cc(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C32H28N4/c1-5-6-15-32(2,3)25-17-24(20-33)31(28(19-25)34-4)36-29-13-12-23(22-10-8-7-9-11-22)18-26(29)27-21-35-16-14-30(27)36/h7-14,16-19,21H,5-6,15H2,1-3H3
InChIKeyDGZJPGZZJPTHTC-UHFFFAOYSA-N
MW468.60 g/mol
LogP8.74
Rot. Bonds6

About 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile

3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile (PubChem CID 140705042) has the molecular formula C32H28N4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
PubChem CID140705042
Molecular FormulaC32H28N4
Molecular Weight468.60 g/mol
Exact Mass468.23
IUPAC Name3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C(C)(C)CCCC)cc(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C32H28N4/c1-5-6-15-32(2,3)25-17-24(20-33)31(28(19-25)34-4)36-29-13-12-23(22-10-8-7-9-11-22)18-26(29)27-21-35-16-14-30(27)36/h7-14,16-19,21H,5-6,15H2,1-3H3
InChIKeyDGZJPGZZJPTHTC-UHFFFAOYSA-N
XLogP8.74
TPSA45.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.74
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-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-[2'-[4-(3-tert-butyl-6-phenylcarbazol-9-yl)-3-cyano-5-isocyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-3-isocyanobenzonitrile
CID 140704973
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
2-(3,6-diphenylcarbazol-9-yl)-3-isocyano-4,5-dimethylbenzonitrile
CID 140705080
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
2-[3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140827120
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?
The IUPAC name of 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile (CID 140705042) is 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile.
What is the SMILES notation for 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?
The canonical SMILES for 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile is [C-]#[N+]c1cc(C(C)(C)CCCC)cc(C#N)c1-n1c2ccncc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?
The InChIKey is DGZJPGZZJPTHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4/c1-5-6-15-32(2,3)25-17-24(20-33)31(28(19-25)34-4)36-29-13-12-23(22-10-8-7-9-11-22)18-26(29)27-21-35-16-14-30(27)36/h7-14,16-19,21H,5-6,15H2,1-3H3.
What are the key properties of 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile?
3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile has a molecular weight of 468.60 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-(2-methylhexan-2-yl)-2-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile is sourced from PubChem (CID 140705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).