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

C41H31F3N2S2 — CID 23593099

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

7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (PubChem CID 23593099) has the molecular formula C41H31F3N2S2 and a molecular weight of 672.84 g/mol. Its IUPAC name is 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.

Molecular Properties

• Compound Name: 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
• PubChem CID: 23593099
• Molecular Formula: C41H31F3N2S2
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.19
• IUPAC Name: 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
• SMILES: Cc1ccc(N(c2ccc3c(c2)sc2cc(C)ccc23)c2ccc3c(c2)sc2cc(N(C)c4ccc(C(F)(F)F)cc4)ccc23)c(C)c1
• InChI: InChI=1S/C41H31F3N2S2/c1-24-6-18-36(26(3)19-24)46(30-12-16-34-32-14-5-25(2)20-37(32)47-39(34)22-30)31-13-17-35-33-15-11-29(21-38(33)48-40(35)23-31)45(4)28-9-7-27(8-10-28)41(42,43)44/h5-23H,1-4H3
• InChIKey: HTVKMACQAXMIGQ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?

The IUPAC name of 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (CID 23593099) is 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.

What is the SMILES notation for 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?

The canonical SMILES for 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is Cc1ccc(N(c2ccc3c(c2)sc2cc(C)ccc23)c2ccc3c(c2)sc2cc(N(C)c4ccc(C(F)(F)F)cc4)ccc23)c(C)c1.

What is the InChIKey of 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?

The InChIKey is HTVKMACQAXMIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F3N2S2/c1-24-6-18-36(26(3)19-24)46(30-12-16-34-32-14-5-25(2)20-37(32)47-39(34)22-30)31-13-17-35-33-15-11-29(21-38(33)48-40(35)23-31)45(4)28-9-7-27(8-10-28)41(42,43)44/h5-23H,1-4H3.

What are the key properties of 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?

7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine has a molecular weight of 672.84 g/mol, XLogP of 13.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).