9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole

C46H27N3S2 — CID 129225566

IUPAC9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C46H27N3S2/c1-2-13-28(14-3-1)38-27-39(35-20-12-19-34-32-17-6-10-23-42(32)50-44(34)35)48-46(47-38)37-26-29(25-36-33-18-7-11-24-43(33)51-45(36)37)49-40-21-8-4-15-30(40)31-16-5-9-22-41(31)49/h1-27H
InChIKeyOYWLDEXUDBMAIG-UHFFFAOYSA-N
MW685.88 g/mol
LogP13.31
Rot. Bonds4

About 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole

9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole (PubChem CID 129225566) has the molecular formula C46H27N3S2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
PubChem CID129225566
Molecular FormulaC46H27N3S2
Molecular Weight685.88 g/mol
Exact Mass685.16
IUPAC Name9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C46H27N3S2/c1-2-13-28(14-3-1)38-27-39(35-20-12-19-34-32-17-6-10-23-42(32)50-44(34)35)48-46(47-38)37-26-29(25-36-33-18-7-11-24-43(33)51-45(36)37)49-40-21-8-4-15-30(40)31-16-5-9-22-41(31)49/h1-27H
InChIKeyOYWLDEXUDBMAIG-UHFFFAOYSA-N
XLogP13.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
CID 121289872
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 158853186
4-(4,6-diphenylpyrimidin-2-yl)-9-[4-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 139556200
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
7-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[c]carbazole
CID 163763843
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-naphthalen-1-ylcarbazole
CID 130265385
9-[4-(4-phenylquinolin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225578
9-[3-carbazol-9-yl-5-[2-dibenzothiophen-4-yl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 121422984
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-5-yl]carbazole
CID 160903722

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole?
The IUPAC name of 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole (CID 129225566) is 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole.
What is the SMILES notation for 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole?
The canonical SMILES for 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole is c1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole?
The InChIKey is OYWLDEXUDBMAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S2/c1-2-13-28(14-3-1)38-27-39(35-20-12-19-34-32-17-6-10-23-42(32)50-44(34)35)48-46(47-38)37-26-29(25-36-33-18-7-11-24-43(33)51-45(36)37)49-40-21-8-4-15-30(40)31-16-5-9-22-41(31)49/h1-27H.
What are the key properties of 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole?
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole has a molecular weight of 685.88 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 129225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).