9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole

C46H29N3S — CID 139556070

IUPAC9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-47-38(32-15-5-2-6-16-32)29-39(48-46)36-20-12-22-41-44(36)37-18-7-9-21-40(37)49(41)42-23-11-19-35-34-17-8-10-24-43(34)50-45(35)42/h1-29H
InChIKeyMEYWXOMLGLLRIH-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole

9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole (PubChem CID 139556070) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
PubChem CID139556070
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-47-38(32-15-5-2-6-16-32)29-39(48-46)36-20-12-22-41-44(36)37-18-7-9-21-40(37)49(41)42-23-11-19-35-34-17-8-10-24-43(34)50-45(35)42/h1-29H
InChIKeyMEYWXOMLGLLRIH-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
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-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4-phenylphenyl)dibenzothiophen-4-yl]carbazole
CID 139556171
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
9-dibenzothiophen-2-yl-4-[2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556153
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011326
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154646
9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556076

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole?
The IUPAC name of 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole (CID 139556070) is 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole.
What is the SMILES notation for 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole?
The canonical SMILES for 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc5c4c4ccccc4n5-c4cccc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole?
The InChIKey is MEYWXOMLGLLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)46-47-38(32-15-5-2-6-16-32)29-39(48-46)36-20-12-22-41-44(36)37-18-7-9-21-40(37)49(41)42-23-11-19-35-34-17-8-10-24-43(34)50-45(35)42/h1-29H.
What are the key properties of 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole?
9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole is sourced from PubChem (CID 139556070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).