3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

C42H35F3N2S — CID 23593336

IUPAC3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C42H35F3N2S/c1-28-10-12-29(13-11-28)41(2,3)30-14-20-34(21-15-30)47(33-8-6-5-7-9-33)36-23-25-38-37-24-22-35(26-39(37)48-40(38)27-36)46(4)32-18-16-31(17-19-32)42(43,44)45/h5-27H,1-4H3
InChIKeyQJQJUZJCXCFRCY-UHFFFAOYSA-N
MW656.82 g/mol
LogP12.95
Rot. Bonds7

About 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (PubChem CID 23593336) has the molecular formula C42H35F3N2S and a molecular weight of 656.82 g/mol. Its IUPAC name is 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
PubChem CID23593336
Molecular FormulaC42H35F3N2S
Molecular Weight656.82 g/mol
Exact Mass656.25
IUPAC Name3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C42H35F3N2S/c1-28-10-12-29(13-11-28)41(2,3)30-14-20-34(21-15-30)47(33-8-6-5-7-9-33)36-23-25-38-37-24-22-35(26-39(37)48-40(38)27-36)46(4)32-18-16-31(17-19-32)42(43,44)45/h5-27H,1-4H3
InChIKeyQJQJUZJCXCFRCY-UHFFFAOYSA-N
XLogP12.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (CID 23593336) is 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is Cc1ccc(C(C)(C)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The InChIKey is QJQJUZJCXCFRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N2S/c1-28-10-12-29(13-11-28)41(2,3)30-14-20-34(21-15-30)47(33-8-6-5-7-9-33)36-23-25-38-37-24-22-35(26-39(37)48-40(38)27-36)46(4)32-18-16-31(17-19-32)42(43,44)45/h5-27H,1-4H3.
What are the key properties of 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine has a molecular weight of 656.82 g/mol, XLogP of 12.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).