3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile

C45H25N5 — CID 155604954

IUPAC3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C45H25N5/c1-48-32-20-23-45-39(26-32)37-14-6-9-17-43(37)50(45)44-21-18-29(27-46)24-38(44)34-11-3-2-10-33(34)30-19-22-40(31(25-30)28-47)49-41-15-7-4-12-35(41)36-13-5-8-16-42(36)49/h2-26H
InChIKeySYMUGQWKSBXGJR-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile

3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile (PubChem CID 155604954) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
PubChem CID155604954
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)c(C#N)c1
InChIInChI=1S/C45H25N5/c1-48-32-20-23-45-39(26-32)37-14-6-9-17-43(37)50(45)44-21-18-29(27-46)24-38(44)34-11-3-2-10-33(34)30-19-22-40(31(25-30)28-47)49-41-15-7-4-12-35(41)36-13-5-8-16-42(36)49/h2-26H
InChIKeySYMUGQWKSBXGJR-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-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080077
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 155081299
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
4-[2-(2-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile
CID 140760365
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
6-carbazol-9-yl-9-[2-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 154958315
9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155080575

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile (CID 155604954) is 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(C#N)cc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)c(C#N)c1.
What is the InChIKey of 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile?
The InChIKey is SYMUGQWKSBXGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-32-20-23-45-39(26-32)37-14-6-9-17-43(37)50(45)44-21-18-29(27-46)24-38(44)34-11-3-2-10-33(34)30-19-22-40(31(25-30)28-47)49-41-15-7-4-12-35(41)36-13-5-8-16-42(36)49/h2-26H.
What are the key properties of 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile?
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)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 3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 155604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).