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

C46H29N3S — CID 118154646

IUPAC4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-15-11-16-32(27-31)39-29-40(48-46(47-39)33-25-26-36-35-19-8-10-24-43(35)50-44(36)28-33)37-21-12-23-42-45(37)38-20-7-9-22-41(38)49(42)34-17-5-2-6-18-34/h1-29H
InChIKeyOLKHZKZHQGFDQS-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

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

4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole (PubChem CID 118154646) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
PubChem CID118154646
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-15-11-16-32(27-31)39-29-40(48-46(47-39)33-25-26-36-35-19-8-10-24-43(35)50-44(36)28-33)37-21-12-23-42-45(37)38-20-7-9-22-41(38)49(42)34-17-5-2-6-18-34/h1-29H
InChIKeyOLKHZKZHQGFDQS-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-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660
9-dibenzothiophen-2-yl-4-[2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556153
4-[4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 165107113
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3,9-diphenylcarbazole
CID 146572715
4-[4-dibenzothiophen-3-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 165098762
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
3-[7-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160972461
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
9-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 146572320
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
4-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 170534565
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538

Frequently Asked Questions

What is the IUPAC name of 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The IUPAC name of 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole (CID 118154646) is 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
The InChIKey is OLKHZKZHQGFDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-13-30(14-4-1)31-15-11-16-32(27-31)39-29-40(48-46(47-39)33-25-26-36-35-19-8-10-24-43(35)50-44(36)28-33)37-21-12-23-42-45(37)38-20-7-9-22-41(38)49(42)34-17-5-2-6-18-34/h1-29H.
What are the key properties of 4-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole?
4-[2-dibenzothiophen-3-yl-6-(3-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-[2-dibenzothiophen-3-yl-6-(3-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 118154646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).