2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile

C44H24N6 — CID 122397908

IUPAC2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C=C(C#N)C#N)cc4)ccc32)cc1
InChIInChI=1S/C44H24N6/c45-25-31(26-46)21-29-9-15-35(16-10-29)49-41-7-3-1-5-37(41)39-23-33(13-19-43(39)49)34-14-20-44-40(24-34)38-6-2-4-8-42(38)50(44)36-17-11-30(12-18-36)22-32(27-47)28-48/h1-24H
InChIKeyZUZIDBNUULPOHY-UHFFFAOYSA-N
MW636.72 g/mol
LogP10.41
Rot. Bonds5

About 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile

2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile (PubChem CID 122397908) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
PubChem CID122397908
Molecular FormulaC44H24N6
Molecular Weight636.72 g/mol
Exact Mass636.21
IUPAC Name2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C=C(C#N)C#N)cc4)ccc32)cc1
InChIInChI=1S/C44H24N6/c45-25-31(26-46)21-29-9-15-35(16-10-29)49-41-7-3-1-5-37(41)39-23-33(13-19-43(39)49)34-14-20-44-40(24-34)38-6-2-4-8-42(38)50(44)36-17-11-30(12-18-36)22-32(27-47)28-48/h1-24H
InChIKeyZUZIDBNUULPOHY-UHFFFAOYSA-N
XLogP10.41
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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
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
3,9-bis(4-ethenylphenyl)carbazole
CID 154999846
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile (CID 122397908) is 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(C=C(C#N)C#N)cc4)ccc32)cc1.
What is the InChIKey of 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile?
The InChIKey is ZUZIDBNUULPOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c45-25-31(26-46)21-29-9-15-35(16-10-29)49-41-7-3-1-5-37(41)39-23-33(13-19-43(39)49)34-14-20-44-40(24-34)38-6-2-4-8-42(38)50(44)36-17-11-30(12-18-36)22-32(27-47)28-48/h1-24H.
What are the key properties of 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile?
2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile has a molecular weight of 636.72 g/mol, XLogP of 10.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 122397908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).