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

C70H55NS — CID 144661523

IUPACN-(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
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc(N(C3=CC=C(c4cccc(-c5ccccc5)c4)CC=C3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)ccc1C
InChIInChI=1S/C57H43NS.C13H12/c1-39-13-6-7-20-51(39)55-38-47(26-25-40(55)2)43-28-33-49(34-29-43)58(48-19-11-16-42(27-32-48)46-18-10-17-45(37-46)41-14-4-3-5-15-41)50-35-30-44(31-36-50)52-22-12-23-54-53-21-8-9-24-56(53)59-57(52)54;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h3-15,17-38H,16H2,1-2H3;2-10H,1H3
InChIKeyYYJJYFMAELDEHC-UHFFFAOYSA-N
MW942.28 g/mol
LogP20.07
Rot. Bonds9

About 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

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 (PubChem CID 144661523) has the molecular formula C70H55NS and a molecular weight of 942.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID144661523
Molecular FormulaC70H55NS
Molecular Weight942.28 g/mol
Exact Mass941.41
IUPAC NameN-(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
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc(N(C3=CC=C(c4cccc(-c5ccccc5)c4)CC=C3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc2)ccc1C
InChIInChI=1S/C57H43NS.C13H12/c1-39-13-6-7-20-51(39)55-38-47(26-25-40(55)2)43-28-33-49(34-29-43)58(48-19-11-16-42(27-32-48)46-18-10-17-45(37-46)41-14-4-3-5-15-41)50-35-30-44(31-36-50)52-22-12-23-54-53-21-8-9-24-56(53)59-57(52)54;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h3-15,17-38H,16H2,1-2H3;2-10H,1H3
InChIKeyYYJJYFMAELDEHC-UHFFFAOYSA-N
XLogP20.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.28
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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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-dibenzothiophen-4-ylphenyl)-N-[4-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline;toluene
CID 144660342
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
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-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-2-phenylaniline
CID 164831950
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1-c1cc(-c2ccc(N(C3=CC=C(c4cccc(-c5ccccc5)c4)CC=C3)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-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-amine;1-methyl-4-phenylbenzene?
The InChIKey is YYJJYFMAELDEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43NS.C13H12/c1-39-13-6-7-20-51(39)55-38-47(26-25-40(55)2)43-28-33-49(34-29-43)58(48-19-11-16-42(27-32-48)46-18-10-17-45(37-46)41-14-4-3-5-15-41)50-35-30-44(31-36-50)52-22-12-23-54-53-21-8-9-24-56(53)59-57(52)54;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h3-15,17-38H,16H2,1-2H3;2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 942.28 g/mol, XLogP of 20.07, 9 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-(3-phenylphenyl)cyclohepta-1,3,6-trien-1-amine;1-methyl-4-phenylbenzene is sourced from PubChem (CID 144661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).