5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C46H27N3S2 — CID 118154692

IUPAC5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C46H27N3S2/c1-2-12-28(13-3-1)46-47-37(27-38(48-46)35-20-11-19-33-31-16-5-8-22-41(31)50-44(33)35)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-34-32-17-6-9-23-42(32)51-45(34)43/h1-27H
InChIKeyQFJDYXQUOYUCAG-UHFFFAOYSA-N
MW685.88 g/mol
LogP13.31
Rot. Bonds4

About 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118154692) has the molecular formula C46H27N3S2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID118154692
Molecular FormulaC46H27N3S2
Molecular Weight685.88 g/mol
Exact Mass685.16
IUPAC Name5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C46H27N3S2/c1-2-12-28(13-3-1)46-47-37(27-38(48-46)35-20-11-19-33-31-16-5-8-22-41(31)50-44(33)35)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-34-32-17-6-9-23-42(32)51-45(34)43/h1-27H
InChIKeyQFJDYXQUOYUCAG-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

5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571
5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154691
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118939041
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155462894
9-(3-dibenzothiophen-4-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937295
7-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 166915327
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 118154692) is 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is QFJDYXQUOYUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S2/c1-2-12-28(13-3-1)46-47-37(27-38(48-46)35-20-11-19-33-31-16-5-8-22-41(31)50-44(33)35)29-14-10-15-30(26-29)49-39-21-7-4-18-36(39)43-40(49)25-24-34-32-17-6-9-23-42(32)51-45(34)43/h1-27H.
What are the key properties of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]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 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118154692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).