2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H21ClN2OS2 — CID 163273059

IUPAC2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3oc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c23)c2sc3cc(-c4ccccc4)ccc3c2n1
InChIInChI=1S/C40H21ClN2OS2/c41-40-42-37-27-16-13-25(22-7-2-1-3-8-22)21-35(27)46-39(37)38(43-40)28-10-6-11-32-36(28)30-20-23(14-17-31(30)44-32)24-15-18-34-29(19-24)26-9-4-5-12-33(26)45-34/h1-21H
InChIKeyJWCJQAROKLQDJE-UHFFFAOYSA-N
MW645.21 g/mol
LogP12.77
Rot. Bonds3

About 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163273059) has the molecular formula C40H21ClN2OS2 and a molecular weight of 645.21 g/mol. Its IUPAC name is 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163273059
Molecular FormulaC40H21ClN2OS2
Molecular Weight645.21 g/mol
Exact Mass644.08
IUPAC Name2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2cccc3oc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c23)c2sc3cc(-c4ccccc4)ccc3c2n1
InChIInChI=1S/C40H21ClN2OS2/c41-40-42-37-27-16-13-25(22-7-2-1-3-8-22)21-35(27)46-39(37)38(43-40)28-10-6-11-32-36(28)30-20-23(14-17-31(30)44-32)24-15-18-34-29(19-24)26-9-4-5-12-33(26)45-34/h1-21H
InChIKeyJWCJQAROKLQDJE-UHFFFAOYSA-N
XLogP12.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.21
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-dibenzofuran-3-yl-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163273042
2-chloro-4-dibenzothiophen-4-yl-8-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170529260
4-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 160849597
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 161021591
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-dibenzothiophen-3-yl-4-[7-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741993
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-dibenzofuran-1-yl-4-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155328643
2-(8-naphtho[1,2-b][1]benzothiol-9-yldibenzofuran-1-yl)-4-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 177129882
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163273059) is 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2cccc3oc4ccc(-c5ccc6sc7ccccc7c6c5)cc4c23)c2sc3cc(-c4ccccc4)ccc3c2n1.
What is the InChIKey of 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JWCJQAROKLQDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21ClN2OS2/c41-40-42-37-27-16-13-25(22-7-2-1-3-8-22)21-35(27)46-39(37)38(43-40)28-10-6-11-32-36(28)30-20-23(14-17-31(30)44-32)24-15-18-34-29(19-24)26-9-4-5-12-33(26)45-34/h1-21H.
What are the key properties of 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 645.21 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(8-dibenzothiophen-2-yldibenzofuran-1-yl)-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163273059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).