2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine

C42H38N2S — CID 23593407

IUPAC2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
SMILESCc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3ccc4sc5ccc(N(C)c6ccc(C)c(C)c6)cc5c4c3)cc2)cc1
InChIInChI=1S/C42H38N2S/c1-27-7-11-32(12-8-27)33-13-17-34(18-14-33)44(37-16-10-29(3)31(5)24-37)38-20-22-42-40(26-38)39-25-36(19-21-41(39)45-42)43(6)35-15-9-28(2)30(4)23-35/h7-26H,1-6H3
InChIKeyZBUIPNOSYJRKRK-UHFFFAOYSA-N
MW602.85 g/mol
LogP12.50
Rot. Bonds6

About 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine

2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine (PubChem CID 23593407) has the molecular formula C42H38N2S and a molecular weight of 602.85 g/mol. Its IUPAC name is 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
PubChem CID23593407
Molecular FormulaC42H38N2S
Molecular Weight602.85 g/mol
Exact Mass602.28
IUPAC Name2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
SMILESCc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3ccc4sc5ccc(N(C)c6ccc(C)c(C)c6)cc5c4c3)cc2)cc1
InChIInChI=1S/C42H38N2S/c1-27-7-11-32(12-8-27)33-13-17-34(18-14-33)44(37-16-10-29(3)31(5)24-37)38-20-22-42-40(26-38)39-25-36(19-21-41(39)45-42)43(6)35-15-9-28(2)30(4)23-35/h7-26H,1-6H3
InChIKeyZBUIPNOSYJRKRK-UHFFFAOYSA-N
XLogP12.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine;ethane;2-N-methyl-2-N,8-N-bis(3-methylphenyl)-8-N-[4-(4-methylphenyl)phenyl]dibenzofuran-2,8-diamine;2-N-methyl-2-N,8-N-bis(4-methylphenyl)-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine;2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]-2-N,8-N-diphenyldibenzothiophene-2,8-diamine
CID 158388739
N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]dibenzothiophen-2-amine
CID 23593343
2-N,8-N-bis(2,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine;2-N-methyl-2-N,8-N-bis(3-methylphenyl)-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
CID 157317728
N-[4-[4-[N-(3,4-dimethylphenyl)-4-(4-methylphenyl)anilino]phenoxy]phenyl]-N,3,4-trimethylaniline
CID 23593145
8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
CID 23594519
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
N-[4-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenoxy]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 71277268
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 139422457
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine?
The IUPAC name of 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine (CID 23593407) is 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine.
What is the SMILES notation for 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine?
The canonical SMILES for 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine is Cc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3ccc4sc5ccc(N(C)c6ccc(C)c(C)c6)cc5c4c3)cc2)cc1.
What is the InChIKey of 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine?
The InChIKey is ZBUIPNOSYJRKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2S/c1-27-7-11-32(12-8-27)33-13-17-34(18-14-33)44(37-16-10-29(3)31(5)24-37)38-20-22-42-40(26-38)39-25-36(19-21-41(39)45-42)43(6)35-15-9-28(2)30(4)23-35/h7-26H,1-6H3.
What are the key properties of 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine?
2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine has a molecular weight of 602.85 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,8-N-bis(3,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine is sourced from PubChem (CID 23593407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).