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

C46H29N3S — CID 118154231

IUPAC4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)46-47-39(29-40(48-46)37-21-11-19-35-34-17-8-10-24-43(34)50-45(35)37)36-20-12-23-42-44(36)38-18-7-9-22-41(38)49(42)33-15-5-2-6-16-33/h1-29H
InChIKeyBAFNFSVMHCFAGA-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

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

4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole (PubChem CID 118154231) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
PubChem CID118154231
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)46-47-39(29-40(48-46)37-21-11-19-35-34-17-8-10-24-43(34)50-45(35)37)36-20-12-23-42-44(36)38-18-7-9-22-41(38)49(42)33-15-5-2-6-16-33/h1-29H
InChIKeyBAFNFSVMHCFAGA-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-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
9-dibenzothiophen-4-yl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]carbazole
CID 139556070
4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 147359936
4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154646
4-[4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170151798
4-[4-dibenzothiophen-4-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170927836
9-dibenzothiophen-2-yl-4-[2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556153
4-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 170534565
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole;1-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole;11-(6-dibenzothiophen-4-yl-4-phenyl-2-pyridinyl)-5-phenylindolo[3,2-b]carbazole;4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-9-(4-methylphenyl)carbazole
CID 158694312
2-dibenzothiophen-4-yl-4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174275118

Frequently Asked Questions

What is the IUPAC name of 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The IUPAC name of 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole (CID 118154231) is 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The InChIKey is BAFNFSVMHCFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-25-27-32(28-26-31)46-47-39(29-40(48-46)37-21-11-19-35-34-17-8-10-24-43(34)50-45(35)37)36-20-12-23-42-44(36)38-18-7-9-22-41(38)49(42)33-15-5-2-6-16-33/h1-29H.
What are the key properties of 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole 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 4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 118154231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).