diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane

C42H28N4S3 — CID 126758333

IUPACdiphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2cccc(-c3ccc4nc5sccn5c4c3)c2)c2cccc(-c3ccc4nc5sccn5c4c3)c2)cc1
InChIInChI=1S/C42H28N4S3/c1-3-11-33(12-4-1)49(34-13-5-2-6-14-34,35-15-7-9-29(25-35)31-17-19-37-39(27-31)45-21-23-47-41(45)43-37)36-16-8-10-30(26-36)32-18-20-38-40(28-32)46-22-24-48-42(46)44-38/h1-28H
InChIKeyVUWSPKYCJJPWNT-UHFFFAOYSA-N
MW684.92 g/mol
LogP12.09
Rot. Bonds6

About diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane

diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane (PubChem CID 126758333) has the molecular formula C42H28N4S3 and a molecular weight of 684.92 g/mol. Its IUPAC name is diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Namediphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane
PubChem CID126758333
Molecular FormulaC42H28N4S3
Molecular Weight684.92 g/mol
Exact Mass684.15
IUPAC Namediphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2cccc(-c3ccc4nc5sccn5c4c3)c2)c2cccc(-c3ccc4nc5sccn5c4c3)c2)cc1
InChIInChI=1S/C42H28N4S3/c1-3-11-33(12-4-1)49(34-13-5-2-6-14-34,35-15-7-9-29(25-35)31-17-19-37-39(27-31)45-21-23-47-41(45)43-37)36-16-8-10-30(26-36)32-18-20-38-40(28-32)46-22-24-48-42(46)44-38/h1-28H
InChIKeyVUWSPKYCJJPWNT-UHFFFAOYSA-N
XLogP12.09
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.92
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane?
The IUPAC name of diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane (CID 126758333) is diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane.
What is the SMILES notation for diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane?
The canonical SMILES for diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane is c1ccc(S(c2ccccc2)(c2cccc(-c3ccc4nc5sccn5c4c3)c2)c2cccc(-c3ccc4nc5sccn5c4c3)c2)cc1.
What is the InChIKey of diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane?
The InChIKey is VUWSPKYCJJPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4S3/c1-3-11-33(12-4-1)49(34-13-5-2-6-14-34,35-15-7-9-29(25-35)31-17-19-37-39(27-31)45-21-23-47-41(45)43-37)36-16-8-10-30(26-36)32-18-20-38-40(28-32)46-22-24-48-42(46)44-38/h1-28H.
What are the key properties of diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane?
diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane has a molecular weight of 684.92 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-bis[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-λ4-sulfane is sourced from PubChem (CID 126758333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).