2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

C45H25N5 — CID 155604960

IUPAC2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1
InChIInChI=1S/C45H25N5/c1-48-33-19-21-45-40(26-33)39-13-5-9-17-44(39)50(45)41-14-6-2-10-36(41)30-18-20-35(32(24-30)28-47)31-22-29(27-46)23-34(25-31)49-42-15-7-3-11-37(42)38-12-4-8-16-43(38)49/h2-26H
InChIKeyKMXUAWVVMDUFJC-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 155604960) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
PubChem CID155604960
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1
InChIInChI=1S/C45H25N5/c1-48-33-19-21-45-40(26-33)39-13-5-9-17-44(39)50(45)41-14-6-2-10-36(41)30-18-20-35(32(24-30)28-47)31-22-29(27-46)23-34(25-31)49-42-15-7-3-11-37(42)38-12-4-8-16-43(38)49/h2-26H
InChIKeyKMXUAWVVMDUFJC-UHFFFAOYSA-N
XLogP11.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 511.51
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

9-[3-[4-(2-carbazol-9-ylphenyl)-2-cyanophenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
CID 155081007
3-carbazol-9-yl-5-[4-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 155604698
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
3-carbazol-9-yl-5-[3-carbazol-9-yl-4-(4-isocyanophenyl)phenyl]benzonitrile
CID 140822589
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(2-carbazol-9-ylphenyl)benzonitrile
CID 155081382
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
CID 140822606
9-[4-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155080959
2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 155604960) is 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1.
What is the InChIKey of 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is KMXUAWVVMDUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-33-19-21-45-40(26-33)39-13-5-9-17-44(39)50(45)41-14-6-2-10-36(41)30-18-20-35(32(24-30)28-47)31-22-29(27-46)23-34(25-31)49-42-15-7-3-11-37(42)38-12-4-8-16-43(38)49/h2-26H.
What are the key properties of 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 155604960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).