4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole

C46H29N3S — CID 118154323

IUPAC4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)31-16-11-17-32(28-31)39-29-40(36-23-12-22-35-34-20-8-10-27-43(34)50-45(35)36)48-46(47-39)38-24-13-26-42-44(38)37-21-7-9-25-41(37)49(42)33-18-5-2-6-19-33/h1-29H
InChIKeyNLRPPDIBCIQXCM-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole

4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole (PubChem CID 118154323) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
PubChem CID118154323
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-14-30(15-4-1)31-16-11-17-32(28-31)39-29-40(36-23-12-22-35-34-20-8-10-27-43(34)50-45(35)36)48-46(47-39)38-24-13-26-42-44(38)37-21-7-9-25-41(37)49(42)33-18-5-2-6-19-33/h1-29H
InChIKeyNLRPPDIBCIQXCM-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-[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
4-[4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170151798
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
4-[4-dibenzothiophen-4-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170927836
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
4-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 170534565
9-dibenzothiophen-2-yl-4-[2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556153
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571
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
11-[2-dibenzothiophen-4-yl-6-(3-phenylphenyl)-4-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118154364

Frequently Asked Questions

What is the IUPAC name of 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The IUPAC name of 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole (CID 118154323) is 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3cc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
The InChIKey is NLRPPDIBCIQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-14-30(15-4-1)31-16-11-17-32(28-31)39-29-40(36-23-12-22-35-34-20-8-10-27-43(34)50-45(35)36)48-46(47-39)38-24-13-26-42-44(38)37-21-7-9-25-41(37)49(42)33-18-5-2-6-19-33/h1-29H.
What are the key properties of 4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole?
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-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-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 118154323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).