3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine

C38H29FN2S2 — CID 23593218

IUPAC3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C38H29FN2S2/c1-26-8-18-33(19-9-26)42-34-20-14-30(15-21-34)41(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)43-38(36)25-32)40(2)28-12-10-27(39)11-13-28/h3-25H,1-2H3
InChIKeyWVOFSQMDUQCRBB-UHFFFAOYSA-N
MW596.80 g/mol
LogP11.89
Rot. Bonds7

About 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine

3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine (PubChem CID 23593218) has the molecular formula C38H29FN2S2 and a molecular weight of 596.80 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine
PubChem CID23593218
Molecular FormulaC38H29FN2S2
Molecular Weight596.80 g/mol
Exact Mass596.18
IUPAC Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C38H29FN2S2/c1-26-8-18-33(19-9-26)42-34-20-14-30(15-21-34)41(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)43-38(36)25-32)40(2)28-12-10-27(39)11-13-28/h3-25H,1-2H3
InChIKeyWVOFSQMDUQCRBB-UHFFFAOYSA-N
XLogP11.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine (CID 23593218) is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine is Cc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1.
What is the InChIKey of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The InChIKey is WVOFSQMDUQCRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN2S2/c1-26-8-18-33(19-9-26)42-34-20-14-30(15-21-34)41(29-6-4-3-5-7-29)32-17-23-36-35-22-16-31(24-37(35)43-38(36)25-32)40(2)28-12-10-27(39)11-13-28/h3-25H,1-2H3.
What are the key properties of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine has a molecular weight of 596.80 g/mol, XLogP of 11.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)sulfanylphenyl]-7-N-phenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).