2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile

C56H33N5 — CID 161076684

IUPAC2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C56H33N5/c1-58-41-25-20-40(35-57)56(34-41)61-54-28-23-38(36-21-26-52-46(30-36)44-16-8-10-18-50(44)59(52)42-12-4-2-5-13-42)32-48(54)49-33-39(24-29-55(49)61)37-22-27-53-47(31-37)45-17-9-11-19-51(45)60(53)43-14-6-3-7-15-43/h2-34H
InChIKeyOCLMECGIMXBWER-UHFFFAOYSA-N
MW775.92 g/mol
LogP14.73
Rot. Bonds5

About 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile

2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile (PubChem CID 161076684) has the molecular formula C56H33N5 and a molecular weight of 775.92 g/mol. Its IUPAC name is 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
PubChem CID161076684
Molecular FormulaC56H33N5
Molecular Weight775.92 g/mol
Exact Mass775.27
IUPAC Name2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1
InChIInChI=1S/C56H33N5/c1-58-41-25-20-40(35-57)56(34-41)61-54-28-23-38(36-21-26-52-46(30-36)44-16-8-10-18-50(44)59(52)42-12-4-2-5-13-42)32-48(54)49-33-39(24-29-55(49)61)37-22-27-53-47(31-37)45-17-9-11-19-51(45)60(53)43-14-6-3-7-15-43/h2-34H
InChIKeyOCLMECGIMXBWER-UHFFFAOYSA-N
XLogP14.73
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-isocyano-2-[3-methoxy-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 158570280
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158455093
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418130
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile?
The IUPAC name of 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile (CID 161076684) is 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile.
What is the SMILES notation for 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile?
The canonical SMILES for 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1.
What is the InChIKey of 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile?
The InChIKey is OCLMECGIMXBWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5/c1-58-41-25-20-40(35-57)56(34-41)61-54-28-23-38(36-21-26-52-46(30-36)44-16-8-10-18-50(44)59(52)42-12-4-2-5-13-42)32-48(54)49-33-39(24-29-55(49)61)37-22-27-53-47(31-37)45-17-9-11-19-51(45)60(53)43-14-6-3-7-15-43/h2-34H.
What are the key properties of 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile?
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile has a molecular weight of 775.92 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 161076684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).