9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604403

IUPAC9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-34-25-33(28-47)45(44(26-34)50-41-12-6-2-8-36(41)37-9-3-7-13-42(37)50)32-17-15-30(16-18-32)31-19-21-35(22-20-31)49-40-11-5-4-10-38(40)39-24-29(27-46)14-23-43(39)49/h2-26H
InChIKeyDOJBYRZFSRGFMB-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile

9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604403) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604403
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)c(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-34-25-33(28-47)45(44(26-34)50-41-12-6-2-8-36(41)37-9-3-7-13-42(37)50)32-17-15-30(16-18-32)31-19-21-35(22-20-31)49-40-11-5-4-10-38(40)39-24-29(27-46)14-23-43(39)49/h2-26H
InChIKeyDOJBYRZFSRGFMB-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-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[4-[2-cyano-4-isocyano-6-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336615
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 149260154
9-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
6-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 149191639
5-carbazol-9-yl-4-[2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 155080571
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile (CID 155604403) is 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(C#N)ccc54)cc3)cc2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is DOJBYRZFSRGFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-34-25-33(28-47)45(44(26-34)50-41-12-6-2-8-36(41)37-9-3-7-13-42(37)50)32-17-15-30(16-18-32)31-19-21-35(22-20-31)49-40-11-5-4-10-38(40)39-24-29(27-46)14-23-43(39)49/h2-26H.
What are the key properties of 9-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[4-[4-(2-carbazol-9-yl-6-cyano-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-[4-[4-(2-carbazol-9-yl-6-cyano-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).