9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

C45H25N5 — CID 155603912

IUPAC9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(C#N)cc4c4ccc([N+]#[C-])cc43)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-31-19-21-34(39(26-31)37-14-5-8-17-43(37)50-41-15-6-3-12-35(41)36-13-4-7-16-42(36)50)30-10-9-11-33(25-30)49-44-23-18-29(28-46)24-40(44)38-22-20-32(48-2)27-45(38)49/h3-27H
InChIKeyGPYMVWBMNYMDFC-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile

9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (PubChem CID 155603912) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
PubChem CID155603912
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(C#N)cc4c4ccc([N+]#[C-])cc43)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-47-31-19-21-34(39(26-31)37-14-5-8-17-43(37)50-41-15-6-3-12-35(41)36-13-4-7-16-42(36)50)30-10-9-11-33(25-30)49-44-23-18-29(28-46)24-40(44)38-22-20-32(48-2)27-45(38)49/h3-27H
InChIKeyGPYMVWBMNYMDFC-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-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081672
9-[3-[2-(2-carbazol-9-yl-5-cyanophenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155080892
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
CID 140760338
9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile;9-[3-[3-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 158770290
9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
CID 140760426

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile (CID 155603912) is 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2cccc(-n3c4ccc(C#N)cc4c4ccc([N+]#[C-])cc43)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
The InChIKey is GPYMVWBMNYMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-31-19-21-34(39(26-31)37-14-5-8-17-43(37)50-41-15-6-3-12-35(41)36-13-4-7-16-42(36)50)30-10-9-11-33(25-30)49-44-23-18-29(28-46)24-40(44)38-22-20-32(48-2)27-45(38)49/h3-27H.
What are the key properties of 9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile?
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-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-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155603912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).