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

C45H35FN2S — CID 23593214

IUPAC3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C45H35FN2S/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3
InChIKeyIQXIZHWSRKQUHI-UHFFFAOYSA-N
MW654.85 g/mol
LogP12.92
Rot. Bonds8

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

3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (PubChem CID 23593214) has the molecular formula C45H35FN2S and a molecular weight of 654.85 g/mol. Its IUPAC name is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
PubChem CID23593214
Molecular FormulaC45H35FN2S
Molecular Weight654.85 g/mol
Exact Mass654.25
IUPAC Name3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
SMILESCc1ccc(C(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(F)cc5)ccc34)cc2)cc1
InChIInChI=1S/C45H35FN2S/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3
InChIKeyIQXIZHWSRKQUHI-UHFFFAOYSA-N
XLogP12.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1)Benzothieno(3,2-c)pyridine, 1,2,3,4-tetrahydro-2-(4-methylphenyl)-4-phenyl-, hydrochloride
CID 3053929
1-N,1-N,9-N,9-N-tetramethyldibenzothiophene-1,9-diamine
CID 14024666
4-methyl-N-[4-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513253
4-(1-benzothiophen-2-yl)-N,N-diphenylaniline
CID 134961892
N-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 15891987
3,3'-(Hexafluorocyclopentene-1,2-diyl)bis[2-methyl-6-(diphenylamino)benzo[b]thiophene]
CID 20778258
4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 20778262
7-N-(2,4-dimethylphenyl)-3-N-(4-fluorophenyl)-3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)dibenzothiophene-3,7-diamine
CID 23593089
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
N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine
CID 23593122
N-(4-fluorophenyl)-N,7-dimethyldibenzothiophen-3-amine
CID 23593176
7-N-(4-fluorophenyl)-7-N,9,9-trimethyl-2-N-(8-methyldibenzothiophen-2-yl)-2-N-phenylfluorene-2,7-diamine
CID 23593181

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine (CID 23593214) is 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]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)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is Cc1ccc(C(c2ccccc2)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)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
The InChIKey is IQXIZHWSRKQUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35FN2S/c1-31-13-15-33(16-14-31)45(32-9-5-3-6-10-32)34-17-21-38(22-18-34)48(37-11-7-4-8-12-37)40-26-28-42-41-27-25-39(29-43(41)49-44(42)30-40)47(2)36-23-19-35(46)20-24-36/h3-30,45H,1-2H3.
What are the key properties of 3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine?
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-[(4-methylphenyl)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine has a molecular weight of 654.85 g/mol, XLogP of 12.92, 8 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)-phenylmethyl]phenyl]-7-N-phenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).