2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile

C58H35N5 — CID 163829889

IUPAC2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C58H35N5/c59-36-42(37-60)58(38-22-28-44(29-23-38)62-52-18-8-4-14-46(52)47-15-5-9-19-53(47)62)39-24-30-45(31-25-39)63-55-21-11-7-17-49(55)51-35-41(27-33-57(51)63)40-26-32-56-50(34-40)48-16-6-10-20-54(48)61(56)43-12-2-1-3-13-43/h1-35H
InChIKeyOCTRQFJIVTWOQQ-UHFFFAOYSA-N
MW801.95 g/mol
LogP14.49
Rot. Bonds6

About 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile

2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile (PubChem CID 163829889) has the molecular formula C58H35N5 and a molecular weight of 801.95 g/mol. Its IUPAC name is 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile
PubChem CID163829889
Molecular FormulaC58H35N5
Molecular Weight801.95 g/mol
Exact Mass801.29
IUPAC Name2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=C(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C58H35N5/c59-36-42(37-60)58(38-22-28-44(29-23-38)62-52-18-8-4-14-46(52)47-15-5-9-19-53(47)62)39-24-30-45(31-25-39)63-55-21-11-7-17-49(55)51-35-41(27-33-57(51)63)40-26-32-56-50(34-40)48-16-6-10-20-54(48)61(56)43-12-2-1-3-13-43/h1-35H
InChIKeyOCTRQFJIVTWOQQ-UHFFFAOYSA-N
XLogP14.49
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 122397908
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile (CID 163829889) is 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=C(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The InChIKey is OCTRQFJIVTWOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5/c59-36-42(37-60)58(38-22-28-44(29-23-38)62-52-18-8-4-14-46(52)47-15-5-9-19-53(47)62)39-24-30-45(31-25-39)63-55-21-11-7-17-49(55)51-35-41(27-33-57(51)63)40-26-32-56-50(34-40)48-16-6-10-20-54(48)61(56)43-12-2-1-3-13-43/h1-35H.
What are the key properties of 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile?
2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile has a molecular weight of 801.95 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbazol-9-ylphenyl)-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 163829889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).