3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

C39H29F3N2OS — CID 23593338

IUPAC3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc(Oc2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)45-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)46-38(36)25-32)43(2)28-12-10-27(11-13-28)39(40,41)42/h3-25H,1-2H3
InChIKeyYGJYNXYUQMQSDL-UHFFFAOYSA-N
MW630.74 g/mol
LogP12.41
Rot. Bonds7

About 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (PubChem CID 23593338) has the molecular formula C39H29F3N2OS and a molecular weight of 630.74 g/mol. Its IUPAC name is 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
PubChem CID23593338
Molecular FormulaC39H29F3N2OS
Molecular Weight630.74 g/mol
Exact Mass630.20
IUPAC Name3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc(Oc2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)45-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)46-38(36)25-32)43(2)28-12-10-27(11-13-28)39(40,41)42/h3-25H,1-2H3
InChIKeyYGJYNXYUQMQSDL-UHFFFAOYSA-N
XLogP12.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (CID 23593338) is 3-N-methyl-7-N-[4-(4-methylphenoxy)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-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is Cc1ccc(Oc2ccc(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-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The InChIKey is YGJYNXYUQMQSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)45-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)46-38(36)25-32)43(2)28-12-10-27(11-13-28)39(40,41)42/h3-25H,1-2H3.
What are the key properties of 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine has a molecular weight of 630.74 g/mol, XLogP of 12.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).