2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile

C45H25N5 — CID 155604365

IUPAC2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-23-43-39(26-33)38-14-5-8-17-42(38)50(43)44-27-34(48-2)24-32(28-46)45(44)30-20-18-29(19-21-30)31-10-9-11-35(25-31)49-40-15-6-3-12-36(40)37-13-4-7-16-41(37)49/h3-27H
InChIKeyIAFLKFKRVANFQI-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile

2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 155604365) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
PubChem CID155604365
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-23-43-39(26-33)38-14-5-8-17-42(38)50(43)44-27-34(48-2)24-32(28-46)45(44)30-20-18-29(19-21-30)31-10-9-11-35(25-31)49-40-15-6-3-12-36(40)37-13-4-7-16-41(37)49/h3-27H
InChIKeyIAFLKFKRVANFQI-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
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

9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604403
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603548
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 158635071

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile (CID 155604365) is 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1.
What is the InChIKey of 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is IAFLKFKRVANFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-33-22-23-43-39(26-33)38-14-5-8-17-42(38)50(43)44-27-34(48-2)24-32(28-46)45(44)30-20-18-29(19-21-30)31-10-9-11-35(25-31)49-40-15-6-3-12-36(40)37-13-4-7-16-41(37)49/h3-27H.
What are the key properties of 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile?
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155604365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).