2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran

C42H24O2S2 — CID 138646488

IUPAC2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
SMILESc1cc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(-c6cc7ccccc7o6)cc5)cc4sc32)cc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C42H24O2S2/c1-3-10-35-31(6-1)21-37(43-35)26-14-12-25(13-15-26)28-16-18-33-39(23-28)45-42-34-19-17-29(24-40(34)46-41(33)42)27-8-5-9-30(20-27)38-22-32-7-2-4-11-36(32)44-38/h1-24H
InChIKeyJXBADBUDZJKOCS-UHFFFAOYSA-N
MW624.79 g/mol
LogP13.43
Rot. Bonds4

About 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran

2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran (PubChem CID 138646488) has the molecular formula C42H24O2S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran.

Molecular Properties

Compound Name2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
PubChem CID138646488
Molecular FormulaC42H24O2S2
Molecular Weight624.79 g/mol
Exact Mass624.12
IUPAC Name2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
SMILESc1cc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(-c6cc7ccccc7o6)cc5)cc4sc32)cc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C42H24O2S2/c1-3-10-35-31(6-1)21-37(43-35)26-14-12-25(13-15-26)28-16-18-33-39(23-28)45-42-34-19-17-29(24-40(34)46-41(33)42)27-8-5-9-30(20-27)38-22-32-7-2-4-11-36(32)44-38/h1-24H
InChIKeyJXBADBUDZJKOCS-UHFFFAOYSA-N
XLogP13.43
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran with MolForge

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Related Compounds

5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
CID 138646490
2-[4-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-6-yl)phenyl]phenyl]-1-benzofuran
CID 163877703
2-[3-(4-chlorophenyl)phenyl]-1-benzofuran
CID 170402405
2-[4-(1-benzofuran-2-yl)phenyl]-4-dibenzothiophen-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 146183170
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170398057
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 170526268
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 170402225
N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-3-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399541
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402227
4-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-phenylaniline
CID 170398135
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran?
The IUPAC name of 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran (CID 138646488) is 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran.
What is the SMILES notation for 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran?
The canonical SMILES for 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran is c1cc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(-c6cc7ccccc7o6)cc5)cc4sc32)cc(-c2cc3ccccc3o2)c1.
What is the InChIKey of 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran?
The InChIKey is JXBADBUDZJKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24O2S2/c1-3-10-35-31(6-1)21-37(43-35)26-14-12-25(13-15-26)28-16-18-33-39(23-28)45-42-34-19-17-29(24-40(34)46-41(33)42)27-8-5-9-30(20-27)38-22-32-7-2-4-11-36(32)44-38/h1-24H.
What are the key properties of 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran?
2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran has a molecular weight of 624.79 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran is sourced from PubChem (CID 138646488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).