[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane

C38H28N2S2 — CID 167077515

IUPAC[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4nc5n(c4c3)-c3ccccc3CS5)c2)cc1
InChIInChI=1S/C38H28N2S2/c1-4-15-31(16-5-1)42(32-17-6-2-7-18-32,33-19-8-3-9-20-33)34-21-12-14-28(25-34)29-23-24-35-37(26-29)40-36-22-11-10-13-30(36)27-41-38(40)39-35/h1-26H,27H2
InChIKeyNLMHFXUOTSALFK-UHFFFAOYSA-N
MW576.79 g/mol
LogP10.64
Rot. Bonds5

About [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane

[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane (PubChem CID 167077515) has the molecular formula C38H28N2S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane.

Molecular Properties

Compound Name[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane
PubChem CID167077515
Molecular FormulaC38H28N2S2
Molecular Weight576.79 g/mol
Exact Mass576.17
IUPAC Name[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4nc5n(c4c3)-c3ccccc3CS5)c2)cc1
InChIInChI=1S/C38H28N2S2/c1-4-15-31(16-5-1)42(32-17-6-2-7-18-32,33-19-8-3-9-20-33)34-21-12-14-28(25-34)29-23-24-35-37(26-29)40-36-22-11-10-13-30(36)27-41-38(40)39-35/h1-26H,27H2
InChIKeyNLMHFXUOTSALFK-UHFFFAOYSA-N
XLogP10.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane
CID 164778065
[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-2-yl)phenyl]-phenyl-bis(3-phenylphenyl)silane
CID 164778524
[3-(11H-indolo[1,2-a]benzimidazol-7-yl)phenyl]-methyl-diphenylsilane
CID 158000610
[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-triphenyl-λ4-sulfane
CID 137421297
[3-(5H-benzimidazolo[1,2-a][3,1]benzoxazin-10-yl)phenyl]-(3,5-diphenylphenyl)-diphenylsilane;[3-(5H-benzimidazolo[1,2-a][3,1]benzoxazin-10-yl)phenyl]-diphenyl-(3-phenylphenyl)silane;[3-(5H-benzimidazolo[1,2-a][3,1]benzoxazin-10-yl)-5-phenylphenyl]-diphenyl-(3-phenylphenyl)silane;[3-(5H-benzimidazolo[1,2-a][3,1]benzoxazin-10-yl)phenyl]-triphenylsilane
CID 165041569
1-(4-phenylquinazolin-2-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
CID 164764844
[3-[4-carbazol-9-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-5-[phenyl-bis(3-phenylphenyl)-λ4-sulfanyl]phenyl]-phenyl-bis(3-phenylphenyl)-λ4-sulfane
CID 170122596
2-dibenzothiophen-4-yl-5H-benzimidazolo[1,2-a][3,1]benzothiazine;2-(3,6-ditert-butylcarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine;2-(3,6-diphenylcarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine;2-(2,6-diphenylphenyl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
CID 165080752
9-carbazol-9-yl-3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5H-benzimidazolo[1,2-a][3,1]benzothiazine
CID 164778218
[3-[4-carbazol-9-yl-6-(3-phenylcarbazol-9-yl)pyrimidin-2-yl]-5-[tris(3-phenylphenyl)-λ4-sulfanyl]phenyl]-tris(3-phenylphenyl)-λ4-sulfane
CID 170122507
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
CID 170108878
[4-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]boronic acid
CID 163212305

Frequently Asked Questions

What is the IUPAC name of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane?
The IUPAC name of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane (CID 167077515) is [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane.
What is the SMILES notation for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane?
The canonical SMILES for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccccc2)c2cccc(-c3ccc4nc5n(c4c3)-c3ccccc3CS5)c2)cc1.
What is the InChIKey of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane?
The InChIKey is NLMHFXUOTSALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S2/c1-4-15-31(16-5-1)42(32-17-6-2-7-18-32,33-19-8-3-9-20-33)34-21-12-14-28(25-34)29-23-24-35-37(26-29)40-36-22-11-10-13-30(36)27-41-38(40)39-35/h1-26H,27H2.
What are the key properties of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane?
[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane has a molecular weight of 576.79 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 167077515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).