3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine

C39H29F3N2OS — CID 23593395

IUPAC3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)46-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)45-38(36)25-32)43(2)28-12-10-27(11-13-28)39(40,41)42/h3-25H,1-2H3
InChIKeyCBUBCOQOPMCXJJ-UHFFFAOYSA-N
MW630.74 g/mol
LogP12.30
Rot. Bonds7

About 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine

3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine (PubChem CID 23593395) 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-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
PubChem CID23593395
Molecular FormulaC39H29F3N2OS
Molecular Weight630.74 g/mol
Exact Mass630.20
IUPAC Name3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)46-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)45-38(36)25-32)43(2)28-12-10-27(11-13-28)39(40,41)42/h3-25H,1-2H3
InChIKeyCBUBCOQOPMCXJJ-UHFFFAOYSA-N
XLogP12.30
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593098
N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzofuran-3-amine
CID 23593121
N-(4-fluorophenyl)-N,7-dimethyldibenzofuran-3-amine
CID 23593175
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593199
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593201
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593205
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)-7-N-(4-methylphenyl)dibenzofuran-3,7-diamine
CID 23593206
3-N-(4-fluorophenyl)-3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593211
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593213
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593215
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzofuran-3,7-diamine
CID 23593217
N,7-dimethyl-N-[3-(trifluoromethyl)phenyl]dibenzofuran-3-amine
CID 23593247

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine (CID 23593395) is 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine.
What is the SMILES notation for 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine is Cc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)oc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
The InChIKey is CBUBCOQOPMCXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29F3N2OS/c1-26-8-18-33(19-9-26)46-34-20-14-30(15-21-34)44(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)45-38(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-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine?
3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine has a molecular weight of 630.74 g/mol, XLogP of 12.30, 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-methylphenyl)sulfanylphenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine is sourced from PubChem (CID 23593395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).