1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C50H36N2S2 — CID 145060217

IUPAC1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccccc1-c1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1C
InChIInChI=1S/C50H36N2S2/c1-33-15-9-10-20-40(33)45-29-39(51(35-16-5-3-6-17-35)37-25-27-43-41-21-11-13-23-47(41)53-49(43)31-37)30-46(34(45)2)52(36-18-7-4-8-19-36)38-26-28-44-42-22-12-14-24-48(42)54-50(44)32-38/h3-32H,1-2H3
InChIKeyKIAIKZQJJNGJGS-UHFFFAOYSA-N
MW728.99 g/mol
LogP15.65
Rot. Bonds7

About 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 145060217) has the molecular formula C50H36N2S2 and a molecular weight of 728.99 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID145060217
Molecular FormulaC50H36N2S2
Molecular Weight728.99 g/mol
Exact Mass728.23
IUPAC Name1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccccc1-c1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1C
InChIInChI=1S/C50H36N2S2/c1-33-15-9-10-20-40(33)45-29-39(51(35-16-5-3-6-17-35)37-25-27-43-41-21-11-13-23-47(41)53-49(43)31-37)30-46(34(45)2)52(36-18-7-4-8-19-36)38-26-28-44-42-22-12-14-24-48(42)54-50(44)32-38/h3-32H,1-2H3
InChIKeyKIAIKZQJJNGJGS-UHFFFAOYSA-N
XLogP15.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.99
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,8-N-di(dibenzothiophen-3-yl)-3,6-dimethyl-1-N,8-N-diphenylbenzo[l]pyrene-1,8-diamine
CID 118581665
4-[di(dibenzothiophen-3-yl)amino]-2-(N-phenylanilino)phenol
CID 134476318
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-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine
CID 162490119
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N,3,5-tetraphenylnaphthalene-2,7-diamine
CID 158058609
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000
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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 145060217) is 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1ccccc1-c1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1C.
What is the InChIKey of 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is KIAIKZQJJNGJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2S2/c1-33-15-9-10-20-40(33)45-29-39(51(35-16-5-3-6-17-35)37-25-27-43-41-21-11-13-23-47(41)53-49(43)31-37)30-46(34(45)2)52(36-18-7-4-8-19-36)38-26-28-44-42-22-12-14-24-48(42)54-50(44)32-38/h3-32H,1-2H3.
What are the key properties of 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 728.99 g/mol, XLogP of 15.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzothiophen-3-yl)-4-methyl-5-(2-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 145060217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).