2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile

C42H30N4 — CID 140877347

IUPAC2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c2c(cc3c4ccccc4n(-c4c(C)cccc4C)c13)c1ccccc1n2-c1c(C)cccc1C
InChIInChI=1S/C42H30N4/c1-25-13-10-14-26(2)39(25)45-35-21-8-6-18-30(35)32-23-33-31-19-7-9-22-36(31)46(40-27(3)15-11-16-28(40)4)42(33)38(41(32)45)37-29(24-43)17-12-20-34(37)44-5/h6-23H,1-4H3
InChIKeyHSWUFHMEQNSCKY-UHFFFAOYSA-N
MW590.73 g/mol
LogP11.20
Rot. Bonds3

About 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile

2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile (PubChem CID 140877347) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
PubChem CID140877347
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c2c(cc3c4ccccc4n(-c4c(C)cccc4C)c13)c1ccccc1n2-c1c(C)cccc1C
InChIInChI=1S/C42H30N4/c1-25-13-10-14-26(2)39(25)45-35-21-8-6-18-30(35)32-23-33-31-19-7-9-22-36(31)46(40-27(3)15-11-16-28(40)4)42(33)38(41(32)45)37-29(24-43)17-12-20-34(37)44-5/h6-23H,1-4H3
InChIKeyHSWUFHMEQNSCKY-UHFFFAOYSA-N
XLogP11.20
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 511.20
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

2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
3,4-di(carbazol-9-yl)-2-[2,3-di(carbazol-9-yl)-6-isocyanophenyl]benzonitrile
CID 140793792
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
CID 140877355
4-(4-carbazol-9-yl-2,6-dimethylphenyl)-5-isocyanopyridine-3-carbonitrile
CID 153432833
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
CID 169076205
2-(7,9-diphenylcarbazol-3-yl)-3-isocyanobenzonitrile
CID 155645732
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile?
The IUPAC name of 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile (CID 140877347) is 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile.
What is the SMILES notation for 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile?
The canonical SMILES for 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1c2c(cc3c4ccccc4n(-c4c(C)cccc4C)c13)c1ccccc1n2-c1c(C)cccc1C.
What is the InChIKey of 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile?
The InChIKey is HSWUFHMEQNSCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c1-25-13-10-14-26(2)39(25)45-35-21-8-6-18-30(35)32-23-33-31-19-7-9-22-36(31)46(40-27(3)15-11-16-28(40)4)42(33)38(41(32)45)37-29(24-43)17-12-20-34(37)44-5/h6-23H,1-4H3.
What are the key properties of 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile?
2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile has a molecular weight of 590.73 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-bis(2,6-dimethylphenyl)indolo[2,3-b]carbazol-6-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140877347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).