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

C52H35N3S — CID 139556076

IUPAC9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
SMILESC1=CCC(c2ccc(-c3cccc4c3sc3c(-n5c6ccccc6c6c(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cccc65)cccc34)cc2)C=C1
InChIInChI=1S/C52H35N3S/c1-4-15-34(16-5-1)35-29-31-36(32-30-35)39-22-12-23-40-41-24-13-28-48(51(41)56-50(39)40)55-46-26-11-10-21-43(46)49-42(25-14-27-47(49)55)45-33-44(37-17-6-2-7-18-37)53-52(54-45)38-19-8-3-9-20-38/h1-15,17-34H,16H2
InChIKeyIHPCYERWQFCWBZ-UHFFFAOYSA-N
MW733.94 g/mol
LogP14.21
Rot. Bonds6

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

9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole (PubChem CID 139556076) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole.

Molecular Properties

Compound Name9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
PubChem CID139556076
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
SMILESC1=CCC(c2ccc(-c3cccc4c3sc3c(-n5c6ccccc6c6c(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cccc65)cccc34)cc2)C=C1
InChIInChI=1S/C52H35N3S/c1-4-15-34(16-5-1)35-29-31-36(32-30-35)39-22-12-23-40-41-24-13-28-48(51(41)56-50(39)40)55-46-26-11-10-21-43(46)49-42(25-14-27-47(49)55)45-33-44(37-17-6-2-7-18-37)53-52(54-45)38-19-8-3-9-20-38/h1-15,17-34H,16H2
InChIKeyIHPCYERWQFCWBZ-UHFFFAOYSA-N
XLogP14.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
CID 139556070
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-1,8-diphenylcarbazole
CID 153304404
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987166
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
5-[4-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 155179799
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 167401664
9-dibenzofuran-4-yl-4-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556110
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
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 164962109
9-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenylcarbazole
CID 170106292

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The IUPAC name of 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole (CID 139556076) is 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole.
What is the SMILES notation for 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The canonical SMILES for 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole is C1=CCC(c2ccc(-c3cccc4c3sc3c(-n5c6ccccc6c6c(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cccc65)cccc34)cc2)C=C1.
What is the InChIKey of 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
The InChIKey is IHPCYERWQFCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-4-15-34(16-5-1)35-29-31-36(32-30-35)39-22-12-23-40-41-24-13-28-48(51(41)56-50(39)40)55-46-26-11-10-21-43(46)49-42(25-14-27-47(49)55)45-33-44(37-17-6-2-7-18-37)53-52(54-45)38-19-8-3-9-20-38/h1-15,17-34H,16H2.
What are the key properties of 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole?
9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole has a molecular weight of 733.94 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole is sourced from PubChem (CID 139556076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).