N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline

C53H39NS — CID 156550254

IUPACN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)ccc2-c2sc3ccccc3c21
InChIInChI=1S/C53H39NS/c1-53(2)49-35-41(26-31-47(49)52-51(53)48-20-12-13-21-50(48)55-52)40-24-29-45(30-25-40)54(44-27-22-39(23-28-44)36-14-6-3-7-15-36)46-33-42(37-16-8-4-9-17-37)32-43(34-46)38-18-10-5-11-19-38/h3-35H,1-2H3
InChIKeyGARMQIJTDJXOOV-UHFFFAOYSA-N
MW721.97 g/mol
LogP15.35
Rot. Bonds7

About N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline

N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline (PubChem CID 156550254) has the molecular formula C53H39NS and a molecular weight of 721.97 g/mol. Its IUPAC name is N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
PubChem CID156550254
Molecular FormulaC53H39NS
Molecular Weight721.97 g/mol
Exact Mass721.28
IUPAC NameN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)ccc2-c2sc3ccccc3c21
InChIInChI=1S/C53H39NS/c1-53(2)49-35-41(26-31-47(49)52-51(53)48-20-12-13-21-50(48)55-52)40-24-29-45(30-25-40)54(44-27-22-39(23-28-44)36-14-6-3-7-15-36)46-33-42(37-16-8-4-9-17-37)32-43(34-46)38-18-10-5-11-19-38/h3-35H,1-2H3
InChIKeyGARMQIJTDJXOOV-UHFFFAOYSA-N
XLogP15.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.97
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 156549343
N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 156550210
N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 156550189
7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 156549342
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156550262
N-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 156550221
N-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 67964495
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 156550065
5-[7-[3,5-bis(N-(4-phenylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 59510953
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline (CID 156550254) is N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline is CC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)ccc2-c2sc3ccccc3c21.
What is the InChIKey of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline?
The InChIKey is GARMQIJTDJXOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39NS/c1-53(2)49-35-41(26-31-47(49)52-51(53)48-20-12-13-21-50(48)55-52)40-24-29-45(30-25-40)54(44-27-22-39(23-28-44)36-14-6-3-7-15-36)46-33-42(37-16-8-4-9-17-37)32-43(34-46)38-18-10-5-11-19-38/h3-35H,1-2H3.
What are the key properties of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline?
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline has a molecular weight of 721.97 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 156550254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).