9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604257

IUPAC9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3C#N)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-40-16-9-15-35(45(40)50-42-18-6-2-12-36(42)37-13-3-7-19-43(37)50)31-11-8-10-30(25-31)34-22-21-33(26-32(34)28-47)49-41-17-5-4-14-38(41)39-24-29(27-46)20-23-44(39)49/h2-26H
InChIKeyXVLRQDXVLUZADV-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile

9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile (PubChem CID 155604257) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
PubChem CID155604257
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3C#N)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-40-16-9-15-35(45(40)50-42-18-6-2-12-36(42)37-13-3-7-19-43(37)50)31-11-8-10-30(25-31)34-22-21-33(26-32(34)28-47)49-41-17-5-4-14-38(41)39-24-29(27-46)20-23-44(39)49/h2-26H
InChIKeyXVLRQDXVLUZADV-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-[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-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
5-carbazol-9-yl-2-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603787
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604899
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081749
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080706

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile (CID 155604257) is 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-c2cccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3C#N)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile?
The InChIKey is XVLRQDXVLUZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-16-9-15-35(45(40)50-42-18-6-2-12-36(42)37-13-3-7-19-43(37)50)31-11-8-10-30(25-31)34-22-21-33(26-32(34)28-47)49-41-17-5-4-14-38(41)39-24-29(27-46)20-23-44(39)49/h2-26H.
What are the key properties of 9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile?
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]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-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).