9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604221

IUPAC9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c1c1ccccc1n2-c1ccccc1-c1ccc(C#N)cc1-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H25N5/c1-48-39-15-9-19-44-45(39)36-14-4-7-18-42(36)50(44)41-17-6-2-12-34(41)33-22-20-29(27-46)24-37(33)31-10-8-11-32(26-31)49-40-16-5-3-13-35(40)38-25-30(28-47)21-23-43(38)49/h2-26H
InChIKeyPYIJJJGBQODLDL-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604221) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604221
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c1c1ccccc1n2-c1ccccc1-c1ccc(C#N)cc1-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H25N5/c1-48-39-15-9-19-44-45(39)36-14-4-7-18-42(36)50(44)41-17-6-2-12-34(41)33-22-20-29(27-46)24-37(33)31-10-8-11-32(26-31)49-40-16-5-3-13-35(40)38-25-30(28-47)21-23-43(38)49/h2-26H
InChIKeyPYIJJJGBQODLDL-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-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[3-[5-cyano-2-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081657
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081672
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
CID 177256897
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610
3-(4-carbazol-9-ylcarbazol-9-yl)-4-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-(4-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-carbazol-9-yl-9-[3-isocyano-2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159244859
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604221) is 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c1c1ccccc1n2-c1ccccc1-c1ccc(C#N)cc1-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is PYIJJJGBQODLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-15-9-19-44-45(39)36-14-4-7-18-42(36)50(44)41-17-6-2-12-34(41)33-22-20-29(27-46)24-37(33)31-10-8-11-32(26-31)49-40-16-5-3-13-35(40)38-25-30(28-47)21-23-43(38)49/h2-26H.
What are the key properties of 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile 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 9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).