2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile

C33H20Br2N2 — CID 132522260

IUPAC2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile
SMILESN#CC(=C(c1ccccc1)c1ccccc1)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C33H20Br2N2/c34-25-13-17-31-28(19-25)29-20-26(35)14-18-32(29)37(31)27-15-11-22(12-16-27)30(21-36)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H
InChIKeyJPPASRIOOYYEDK-UHFFFAOYSA-N
MW604.35 g/mol
LogP9.79
Rot. Bonds4

About 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile

2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile (PubChem CID 132522260) has the molecular formula C33H20Br2N2 and a molecular weight of 604.35 g/mol. Its IUPAC name is 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile
PubChem CID132522260
Molecular FormulaC33H20Br2N2
Molecular Weight604.35 g/mol
Exact Mass602.00
IUPAC Name2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile
SMILESN#CC(=C(c1ccccc1)c1ccccc1)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C33H20Br2N2/c34-25-13-17-31-28(19-25)29-20-26(35)14-18-32(29)37(31)27-15-11-22(12-16-27)30(21-36)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H
InChIKeyJPPASRIOOYYEDK-UHFFFAOYSA-N
XLogP9.79
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.35
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile?
The IUPAC name of 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile (CID 132522260) is 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile?
The canonical SMILES for 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile is N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile?
The InChIKey is JPPASRIOOYYEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Br2N2/c34-25-13-17-31-28(19-25)29-20-26(35)14-18-32(29)37(31)27-15-11-22(12-16-27)30(21-36)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile?
2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile has a molecular weight of 604.35 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dibromocarbazol-9-yl)phenyl]-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 132522260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).