9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile

C47H40N4 — CID 139525721

IUPAC9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1c(n2C2C=CC(C3C=CC(c4nc(C5=CCCC=C5)c(-c5ccccc5)c(-c5ccccc5)n4)CC3)=CC2)CCC=C1
InChIInChI=1S/C47H40N4/c48-31-32-20-29-43-41(30-32)40-18-10-11-19-42(40)51(43)39-27-25-34(26-28-39)33-21-23-38(24-22-33)47-49-45(36-14-6-2-7-15-36)44(35-12-4-1-5-13-35)46(50-47)37-16-8-3-9-17-37/h1-2,4-8,10,12-18,20-21,23,25-27,29-30,33,38-39H,3,9,11,19,22,24,28H2
InChIKeyZPLGUVFHVLJNKP-UHFFFAOYSA-N
MW660.87 g/mol
LogP11.51
Rot. Bonds6

About 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile

9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile (PubChem CID 139525721) has the molecular formula C47H40N4 and a molecular weight of 660.87 g/mol. Its IUPAC name is 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile
PubChem CID139525721
Molecular FormulaC47H40N4
Molecular Weight660.87 g/mol
Exact Mass660.33
IUPAC Name9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1c(n2C2C=CC(C3C=CC(c4nc(C5=CCCC=C5)c(-c5ccccc5)c(-c5ccccc5)n4)CC3)=CC2)CCC=C1
InChIInChI=1S/C47H40N4/c48-31-32-20-29-43-41(30-32)40-18-10-11-19-42(40)51(43)39-27-25-34(26-28-39)33-21-23-38(24-22-33)47-49-45(36-14-6-2-7-15-36)44(35-12-4-1-5-13-35)46(50-47)37-16-8-3-9-17-37/h1-2,4-8,10,12-18,20-21,23,25-27,29-30,33,38-39H,3,9,11,19,22,24,28H2
InChIKeyZPLGUVFHVLJNKP-UHFFFAOYSA-N
XLogP11.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile with MolForge

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Related Compounds

5-[2-[2-cyano-3-[4-(3-cyanocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-4,8-dihydro-3H-cyclohepta[b]indole-7-carbonitrile
CID 167280190
11-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-5-[4-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-ylpyrimidin-2-yl)phenyl]-9,10-dihydroindolo[3,2-b]carbazole
CID 170205856
5-[2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 163927209
3-[4-(1,2-dihydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]-9-[4-(10-phenyl-3,4-dihydroanthracen-9-yl)phenyl]-6-spiro[1,9a-dihydrofluorene-9,9'-fluorene]-2-ylcarbazole
CID 163546782
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
6-[9-[(2R,6R)-2-cyclohexa-1,3-dien-1-yl-6-methylcyclohex-3-en-1-yl]-2,3,7,8-tetrahydrocarbazol-3-yl]-9-[(2S)-2,3-dihydronaphthalen-2-yl]-1,2-dihydrocarbazole
CID 174103942
2-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216707
4-[3-[4-(6-cyano-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-3-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280665
3-cyclohexa-1,5-dien-1-yl-6-(6,9-diphenyl-1,2-dihydrocarbazol-1-yl)-9-phenylcarbazole
CID 167138282
9-(2-cyanophenyl)-7-(6-cyano-1,2,6,7-tetrahydrocarbazol-9-yl)carbazole-3-carbonitrile
CID 146518124
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-(9-phenylphenanthren-2-yl)-1,2-dihydrocarbazole
CID 144976799
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile (CID 139525721) is 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1c(n2C2C=CC(C3C=CC(c4nc(C5=CCCC=C5)c(-c5ccccc5)c(-c5ccccc5)n4)CC3)=CC2)CCC=C1.
What is the InChIKey of 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile?
The InChIKey is ZPLGUVFHVLJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4/c48-31-32-20-29-43-41(30-32)40-18-10-11-19-42(40)51(43)39-27-25-34(26-28-39)33-21-23-38(24-22-33)47-49-45(36-14-6-2-7-15-36)44(35-12-4-1-5-13-35)46(50-47)37-16-8-3-9-17-37/h1-2,4-8,10,12-18,20-21,23,25-27,29-30,33,38-39H,3,9,11,19,22,24,28H2.
What are the key properties of 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile?
9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile has a molecular weight of 660.87 g/mol, XLogP of 11.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4-cyclohexa-1,5-dien-1-yl-5,6-diphenylpyrimidin-2-yl)cyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-7,8-dihydrocarbazole-3-carbonitrile is sourced from PubChem (CID 139525721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).