dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane

C35H27F3N2S — CID 146337430

IUPACdimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane
SMILESCS(C)(c1ccc(C(F)(F)F)cc1)c1ccccc1-n1c2ccccc2c2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C35H27F3N2S/c1-41(2,26-22-20-24(21-23-26)35(36,37)38)32-19-11-10-18-31(32)40-30-17-9-7-15-28(30)33-27-14-6-8-16-29(27)39(34(33)40)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyIINYRFWLJVAAAZ-UHFFFAOYSA-N
MW564.68 g/mol
LogP10.23
Rot. Bonds4

About dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane

dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane (PubChem CID 146337430) has the molecular formula C35H27F3N2S and a molecular weight of 564.68 g/mol. Its IUPAC name is dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane
PubChem CID146337430
Molecular FormulaC35H27F3N2S
Molecular Weight564.68 g/mol
Exact Mass564.18
IUPAC Namedimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane
SMILESCS(C)(c1ccc(C(F)(F)F)cc1)c1ccccc1-n1c2ccccc2c2c3ccccc3n(-c3ccccc3)c21
InChIInChI=1S/C35H27F3N2S/c1-41(2,26-22-20-24(21-23-26)35(36,37)38)32-19-11-10-18-31(32)40-30-17-9-7-15-28(30)33-27-14-6-8-16-29(27)39(34(33)40)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyIINYRFWLJVAAAZ-UHFFFAOYSA-N
XLogP10.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The IUPAC name of dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane (CID 146337430) is dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane.
What is the SMILES notation for dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The canonical SMILES for dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane is CS(C)(c1ccc(C(F)(F)F)cc1)c1ccccc1-n1c2ccccc2c2c3ccccc3n(-c3ccccc3)c21.
What is the InChIKey of dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The InChIKey is IINYRFWLJVAAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2S/c1-41(2,26-22-20-24(21-23-26)35(36,37)38)32-19-11-10-18-31(32)40-30-17-9-7-15-28(30)33-27-14-6-8-16-29(27)39(34(33)40)25-12-4-3-5-13-25/h3-23H,1-2H3.
What are the key properties of dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane has a molecular weight of 564.68 g/mol, XLogP of 10.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(6-phenylindolo[2,3-b]indol-5-yl)phenyl]-[4-(trifluoromethyl)phenyl]-λ4-sulfane is sourced from PubChem (CID 146337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).