2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole

C46H29N3S — CID 118507640

IUPAC2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cccc5c34)n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-14-30(15-5-1)39-29-40(31-16-6-2-7-17-31)48-46(47-39)38-23-13-25-43-44(38)37-22-12-21-34(45(37)50-43)32-26-27-36-35-20-10-11-24-41(35)49(42(36)28-32)33-18-8-3-9-19-33/h1-29H
InChIKeyWIGMILPTNZACLZ-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole

2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole (PubChem CID 118507640) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
PubChem CID118507640
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cccc5c34)n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-14-30(15-5-1)39-29-40(31-16-6-2-7-17-31)48-46(47-39)38-23-13-25-43-44(38)37-22-12-21-34(45(37)50-43)32-26-27-36-35-20-10-11-24-41(35)49(42(36)28-32)33-18-8-3-9-19-33/h1-29H
InChIKeyWIGMILPTNZACLZ-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

2-[9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 168768047
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 167378774
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
6-[9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)dibenzofuran-2-yl]-2-dibenzothiophen-4-yl-9-phenylcarbazole
CID 168768268
2-[4-(6-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164736793
5-(4-dibenzothiophen-4-ylphenyl)-11-(4,6-diphenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 130417437
2-[4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171445636
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601872
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The IUPAC name of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole (CID 118507640) is 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cccc5c34)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
The InChIKey is WIGMILPTNZACLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-14-30(15-5-1)39-29-40(31-16-6-2-7-17-31)48-46(47-39)38-23-13-25-43-44(38)37-22-12-21-34(45(37)50-43)32-26-27-36-35-20-10-11-24-41(35)49(42(36)28-32)33-18-8-3-9-19-33/h1-29H.
What are the key properties of 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole?
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-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 2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 118507640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).