9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole

C52H37N3S — CID 139556072

IUPAC9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
SMILESC1=CCCC(C2C=CC=C(c3cc(-n4c5ccccc5c5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc54)c4sc5ccccc5c4c3)C2)=C1
InChIInChI=1S/C52H37N3S/c1-4-16-34(17-5-1)37-22-14-23-38(30-37)39-31-43-40-24-11-13-29-49(40)56-51(43)48(32-39)55-46-27-12-10-25-42(46)50-41(26-15-28-47(50)55)45-33-44(35-18-6-2-7-19-35)53-52(54-45)36-20-8-3-9-21-36/h1-4,6-16,18-29,31-33,37H,5,17,30H2
InChIKeyZRTRGBGLMAVKRT-UHFFFAOYSA-N
MW735.96 g/mol
LogP14.18
Rot. Bonds6

About 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole

9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole (PubChem CID 139556072) has the molecular formula C52H37N3S and a molecular weight of 735.96 g/mol. Its IUPAC name is 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole.

Molecular Properties

Compound Name9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
PubChem CID139556072
Molecular FormulaC52H37N3S
Molecular Weight735.96 g/mol
Exact Mass735.27
IUPAC Name9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
SMILESC1=CCCC(C2C=CC=C(c3cc(-n4c5ccccc5c5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc54)c4sc5ccccc5c4c3)C2)=C1
InChIInChI=1S/C52H37N3S/c1-4-16-34(17-5-1)37-22-14-23-38(30-37)39-31-43-40-24-11-13-29-49(40)56-51(43)48(32-39)55-46-27-12-10-25-42(46)50-41(26-15-28-47(50)55)45-33-44(35-18-6-2-7-19-35)53-52(54-45)36-20-8-3-9-21-36/h1-4,6-16,18-29,31-33,37H,5,17,30H2
InChIKeyZRTRGBGLMAVKRT-UHFFFAOYSA-N
XLogP14.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole with MolForge

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Related Compounds

9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
CID 139556070
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4-phenylphenyl)dibenzothiophen-4-yl]carbazole
CID 139556171
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556076
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155462894
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
9-dibenzothiophen-2-yl-4-[2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556153
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 171402420
9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole
CID 149267865
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154646

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The IUPAC name of 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole (CID 139556072) is 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole.
What is the SMILES notation for 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The canonical SMILES for 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole is C1=CCCC(C2C=CC=C(c3cc(-n4c5ccccc5c5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc54)c4sc5ccccc5c4c3)C2)=C1.
What is the InChIKey of 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The InChIKey is ZRTRGBGLMAVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3S/c1-4-16-34(17-5-1)37-22-14-23-38(30-37)39-31-43-40-24-11-13-29-49(40)56-51(43)48(32-39)55-46-27-12-10-25-42(46)50-41(26-15-28-47(50)55)45-33-44(35-18-6-2-7-19-35)53-52(54-45)36-20-8-3-9-21-36/h1-4,6-16,18-29,31-33,37H,5,17,30H2.
What are the key properties of 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole has a molecular weight of 735.96 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole is sourced from PubChem (CID 139556072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).