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'}

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Related Compounds

2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 163829889
[4-(3,6-dibromocarbazol-9-yl)phenyl]-triphenylsilane
CID 58687534
4-[4-(3,6-dibromocarbazol-9-yl)phenyl]benzonitrile
CID 118632511
CID 89213448
CID 89213448
3-bromo-9-(4-bromophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 90347872
4-(3,6-dibromocarbazol-9-yl)benzenediazonium
CID 122390307
3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole
CID 157457709
2-(3,6-dibromocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 175501934
3-bromo-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 141339082
3,6-dibromo-9-(2,3,4,5,6-pentakis-phenylphenyl)carbazole
CID 87510706
5-bromo-3-ethenyl-2-methyl-1-phenylindole
CID 123907696
(Z)-3-(1-methylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432423

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).