9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604680

IUPAC9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1-c1cccc([N+]#[C-])c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C45H25N5/c1-47-39-23-22-31(30-11-9-12-32(26-30)49-41-18-6-3-13-33(41)34-14-4-7-19-42(34)49)27-37(39)36-16-10-17-40(48-2)45(36)50-43-20-8-5-15-35(43)38-25-29(28-46)21-24-44(38)50/h3-27H
InChIKeyQZFNSVOSVKMTAT-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile

9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 155604680) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID155604680
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1-c1cccc([N+]#[C-])c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C45H25N5/c1-47-39-23-22-31(30-11-9-12-32(26-30)49-41-18-6-3-13-33(41)34-14-4-7-19-42(34)49)27-37(39)36-16-10-17-40(48-2)45(36)50-43-20-8-5-15-35(43)38-25-29(28-46)21-24-44(38)50/h3-27H
InChIKeyQZFNSVOSVKMTAT-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-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604899
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile (CID 155604680) is 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc1-c1cccc([N+]#[C-])c1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is QZFNSVOSVKMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-39-23-22-31(30-11-9-12-32(26-30)49-41-18-6-3-13-33(41)34-14-4-7-19-42(34)49)27-37(39)36-16-10-17-40(48-2)45(36)50-43-20-8-5-15-35(43)38-25-29(28-46)21-24-44(38)50/h3-27H.
What are the key properties of 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile?
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile 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 9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).