N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine

C42H35FN2S2 — CID 134528558

IUPACN-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine
SMILESCN(c1cc(CC(C)(C)c2ccccc2N(C)c2cccc3c2sc2ccccc23)ccc1F)c1cccc2c1sc1ccccc12
InChIInChI=1S/C42H35FN2S2/c1-42(2,32-17-7-8-18-34(32)44(3)35-19-11-15-30-28-13-5-9-21-38(28)46-40(30)35)26-27-23-24-33(43)37(25-27)45(4)36-20-12-16-31-29-14-6-10-22-39(29)47-41(31)36/h5-25H,26H2,1-4H3
InChIKeyVJNUARUNPNWUQV-UHFFFAOYSA-N
MW650.89 g/mol
LogP12.62
Rot. Bonds7

About N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine

N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine (PubChem CID 134528558) has the molecular formula C42H35FN2S2 and a molecular weight of 650.89 g/mol. Its IUPAC name is N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine
PubChem CID134528558
Molecular FormulaC42H35FN2S2
Molecular Weight650.89 g/mol
Exact Mass650.22
IUPAC NameN-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine
SMILESCN(c1cc(CC(C)(C)c2ccccc2N(C)c2cccc3c2sc2ccccc23)ccc1F)c1cccc2c1sc1ccccc12
InChIInChI=1S/C42H35FN2S2/c1-42(2,32-17-7-8-18-34(32)44(3)35-19-11-15-30-28-13-5-9-21-38(28)46-40(30)35)26-27-23-24-33(43)37(25-27)45(4)36-20-12-16-31-29-14-6-10-22-39(29)47-41(31)36/h5-25H,26H2,1-4H3
InChIKeyVJNUARUNPNWUQV-UHFFFAOYSA-N
XLogP12.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-tert-butylphenyl)-6-fluoro-N-methyldibenzothiophen-4-amine
CID 134528024
6-fluoro-N-methyl-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 134528026
2-tert-butyl-7-(2-dibenzothiophen-4-yl-2-methylpropyl)dibenzofuran
CID 135143716
N-(2-tert-butylphenyl)-N-methyl-6-trimethylsilyldibenzothiophen-4-amine
CID 140873324
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
N-iodo-N-[2-(trifluoromethyl)phenyl]dibenzothiophen-4-amine
CID 146857713
6-tert-butyl-N-(4-fluorophenyl)-N-methyldibenzothiophen-4-amine
CID 138652843
CID 163661867
CID 163661867
N-methyl-N-(2-propan-2-ylphenyl)-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 134528053
N-(2-tert-butylphenyl)-N-methyldibenzofuran-4-amine;N-(2,4-diphenylphenyl)-N-methyldibenzothiophen-4-amine;N-(2-ethylphenyl)-N-methyldibenzofuran-4-amine;N-(2-fluorophenyl)-N-methyldibenzofuran-4-amine;N-methyl-N-(2-methylphenyl)dibenzofuran-4-amine;N-methyl-N-(3-phenylphenyl)dibenzothiophen-4-amine;N-methyl-N-(2-propan-2-ylphenyl)dibenzofuran-4-amine
CID 159407129
4,8-ditert-butyl-2-[2-(2-tert-butyldibenzothiophen-3-yl)-2-methylpropyl]dibenzothiophene
CID 170207752
2-(2-iodo-2-methylpropyl)dibenzothiophene
CID 167162829

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The IUPAC name of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine (CID 134528558) is N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine.
What is the SMILES notation for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The canonical SMILES for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine is CN(c1cc(CC(C)(C)c2ccccc2N(C)c2cccc3c2sc2ccccc23)ccc1F)c1cccc2c1sc1ccccc12.
What is the InChIKey of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
The InChIKey is VJNUARUNPNWUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35FN2S2/c1-42(2,32-17-7-8-18-34(32)44(3)35-19-11-15-30-28-13-5-9-21-38(28)46-40(30)35)26-27-23-24-33(43)37(25-27)45(4)36-20-12-16-31-29-14-6-10-22-39(29)47-41(31)36/h5-25H,26H2,1-4H3.
What are the key properties of N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine?
N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine has a molecular weight of 650.89 g/mol, XLogP of 12.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-[dibenzothiophen-4-yl(methyl)amino]-4-fluorophenyl]-2-methylpropan-2-yl]phenyl]-N-methyldibenzothiophen-4-amine is sourced from PubChem (CID 134528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).