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

C45H25N5 — CID 155603548

IUPAC9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)cc2)c(-n2c3ccccc3c3c(C#N)cccc32)c1
InChIInChI=1S/C45H25N5/c1-48-34-21-22-36(44(26-34)50-41-14-5-3-12-38(41)45-33(28-47)9-7-15-43(45)50)31-19-17-30(18-20-31)32-8-6-10-35(25-32)49-40-13-4-2-11-37(40)39-24-29(27-46)16-23-42(39)49/h2-26H
InChIKeyMJFCKXKMESBYRK-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

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

9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603548) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155603548
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)cc2)c(-n2c3ccccc3c3c(C#N)cccc32)c1
InChIInChI=1S/C45H25N5/c1-48-34-21-22-36(44(26-34)50-41-14-5-3-12-38(41)45-33(28-47)9-7-15-43(45)50)31-19-17-30(18-20-31)32-8-6-10-35(25-32)49-40-13-4-2-11-37(40)39-24-29(27-46)16-23-42(39)49/h2-26H
InChIKeyMJFCKXKMESBYRK-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-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
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-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[4-cyano-2-[3-[3-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603860
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[3-[5-cyano-2-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081657
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155081789
9-[2-cyano-4-[4-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081622

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603548) is 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)cc2)c(-n2c3ccccc3c3c(C#N)cccc32)c1.
What is the InChIKey of 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is MJFCKXKMESBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-34-21-22-36(44(26-34)50-41-14-5-3-12-38(41)45-33(28-47)9-7-15-43(45)50)31-19-17-30(18-20-31)32-8-6-10-35(25-32)49-40-13-4-2-11-37(40)39-24-29(27-46)16-23-42(39)49/h2-26H.
What are the key properties of 9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]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-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).