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

C38H29FN2S — CID 23593216

IUPAC3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C38H29FN2S/c1-26-8-10-27(11-9-26)28-12-16-32(17-13-28)41(31-6-4-3-5-7-31)34-21-23-36-35-22-20-33(24-37(35)42-38(36)25-34)40(2)30-18-14-29(39)15-19-30/h3-25H,1-2H3
InChIKeyRUJVBTQSGVVIAG-UHFFFAOYSA-N
MW564.73 g/mol
LogP11.41
Rot. Bonds6

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

3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (PubChem CID 23593216) has the molecular formula C38H29FN2S and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
PubChem CID23593216
Molecular FormulaC38H29FN2S
Molecular Weight564.73 g/mol
Exact Mass564.20
IUPAC Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C38H29FN2S/c1-26-8-10-27(11-9-26)28-12-16-32(17-13-28)41(31-6-4-3-5-7-31)34-21-23-36-35-22-20-33(24-37(35)42-38(36)25-34)40(2)30-18-14-29(39)15-19-30/h3-25H,1-2H3
InChIKeyRUJVBTQSGVVIAG-UHFFFAOYSA-N
XLogP11.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (CID 23593216) is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is Cc1ccc(-c2ccc(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)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The InChIKey is RUJVBTQSGVVIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN2S/c1-26-8-10-27(11-9-26)28-12-16-32(17-13-28)41(31-6-4-3-5-7-31)34-21-23-36-35-22-20-33(24-37(35)42-38(36)25-34)40(2)30-18-14-29(39)15-19-30/h3-25H,1-2H3.
What are the key properties of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine has a molecular weight of 564.73 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenyl)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).