3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C46H42N2S — CID 155421673

IUPAC3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1CC2CCCC2CC1c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C46H42N2S/c1-32-28-34-12-10-13-35(34)29-44(32)33-22-24-38(25-23-33)47(36-14-4-2-5-15-36)39-18-11-19-40(30-39)48(37-16-6-3-7-17-37)41-26-27-43-42-20-8-9-21-45(42)49-46(43)31-41/h2-9,11,14-27,30-32,34-35,44H,10,12-13,28-29H2,1H3
InChIKeyGOMGLPPBYCZPNB-UHFFFAOYSA-N
MW654.92 g/mol
LogP13.92
Rot. Bonds7

About 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 155421673) has the molecular formula C46H42N2S and a molecular weight of 654.92 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID155421673
Molecular FormulaC46H42N2S
Molecular Weight654.92 g/mol
Exact Mass654.31
IUPAC Name3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1CC2CCCC2CC1c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C46H42N2S/c1-32-28-34-12-10-13-35(34)29-44(32)33-22-24-38(25-23-33)47(36-14-4-2-5-15-36)39-18-11-19-40(30-39)48(37-16-6-3-7-17-37)41-26-27-43-42-20-8-9-21-45(42)49-46(43)31-41/h2-9,11,14-27,30-32,34-35,44H,10,12-13,28-29H2,1H3
InChIKeyGOMGLPPBYCZPNB-UHFFFAOYSA-N
XLogP13.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine 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

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-phenyl-N-[4-[[4-(N-phenylanilino)phenyl]methyl]phenyl]dibenzothiophen-3-amine
CID 168810593
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346
N-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]dibenzothiophen-3-amine
CID 168810336
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-(4-cyclohexylphenyl)-N-[4-(2,6-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771794
N-(4-cyclohexylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771801
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 165165113
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 155421673) is 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is CC1CC2CCCC2CC1c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is GOMGLPPBYCZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2S/c1-32-28-34-12-10-13-35(34)29-44(32)33-22-24-38(25-23-33)47(36-14-4-2-5-15-36)39-18-11-19-40(30-39)48(37-16-6-3-7-17-37)41-26-27-43-42-20-8-9-21-45(42)49-46(43)31-41/h2-9,11,14-27,30-32,34-35,44H,10,12-13,28-29H2,1H3.
What are the key properties of 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 654.92 g/mol, XLogP of 13.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-1-N-[4-(6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 155421673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).