N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene

C57H45NS — CID 144660342

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene
SMILESCc1ccccc1.Cc1ccccc1-c1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)ccc1C
InChIInChI=1S/C50H37NS.C7H8/c1-34-11-6-7-14-44(34)48-33-40(20-19-35(48)2)38-23-29-42(30-24-38)51(41-27-21-37(22-28-41)36-12-4-3-5-13-36)43-31-25-39(26-32-43)45-16-10-17-47-46-15-8-9-18-49(46)52-50(45)47;1-7-5-3-2-4-6-7/h3-33H,1-2H3;2-6H,1H3
InChIKeyYIBPMYKJNHCWMN-UHFFFAOYSA-N
MW776.06 g/mol
LogP16.80
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene (PubChem CID 144660342) has the molecular formula C57H45NS and a molecular weight of 776.06 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene
PubChem CID144660342
Molecular FormulaC57H45NS
Molecular Weight776.06 g/mol
Exact Mass775.33
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene
SMILESCc1ccccc1.Cc1ccccc1-c1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)ccc1C
InChIInChI=1S/C50H37NS.C7H8/c1-34-11-6-7-14-44(34)48-33-40(20-19-35(48)2)38-23-29-42(30-24-38)51(41-27-21-37(22-28-41)36-12-4-3-5-13-36)43-31-25-39(26-32-43)45-16-10-17-47-46-15-8-9-18-49(46)52-50(45)47;1-7-5-3-2-4-6-7/h3-33H,1-2H3;2-6H,1H3
InChIKeyYIBPMYKJNHCWMN-UHFFFAOYSA-N
XLogP16.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.06
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-4-[4-methyl-3-(2-methylphenyl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 144579175
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 164831578
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022100
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-amine;1-methyl-4-phenylbenzene
CID 144661523
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene (CID 144660342) is N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene is Cc1ccccc1.Cc1ccccc1-c1cc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)ccc1C.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene?
The InChIKey is YIBPMYKJNHCWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37NS.C7H8/c1-34-11-6-7-14-44(34)48-33-40(20-19-35(48)2)38-23-29-42(30-24-38)51(41-27-21-37(22-28-41)36-12-4-3-5-13-36)43-31-25-39(26-32-43)45-16-10-17-47-46-15-8-9-18-49(46)52-50(45)47;1-7-5-3-2-4-6-7/h3-33H,1-2H3;2-6H,1H3.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene?
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene has a molecular weight of 776.06 g/mol, XLogP of 16.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene is sourced from PubChem (CID 144660342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).