N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline

C38H31NSSi — CID 123177063

IUPACN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
SMILESC[Si]1(C)c2ccccc2Sc2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc21
InChIInChI=1S/C38H31NSSi/c1-41(2)37-16-10-9-15-35(37)40-36-26-21-31(27-38(36)41)30-19-24-34(25-20-30)39(32-13-7-4-8-14-32)33-22-17-29(18-23-33)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyCTFRPIHHNFJMTF-UHFFFAOYSA-N
MW561.83 g/mol
LogP9.78
Rot. Bonds5

About N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline

N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline (PubChem CID 123177063) has the molecular formula C38H31NSSi and a molecular weight of 561.83 g/mol. Its IUPAC name is N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
PubChem CID123177063
Molecular FormulaC38H31NSSi
Molecular Weight561.83 g/mol
Exact Mass561.19
IUPAC NameN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
SMILESC[Si]1(C)c2ccccc2Sc2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc21
InChIInChI=1S/C38H31NSSi/c1-41(2)37-16-10-9-15-35(37)40-36-26-21-31(27-38(36)41)30-19-24-34(25-20-30)39(32-13-7-4-8-14-32)33-22-17-29(18-23-33)28-11-5-3-6-12-28/h3-27H,1-2H3
InChIKeyCTFRPIHHNFJMTF-UHFFFAOYSA-N
XLogP9.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 149430365
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 153221208
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 148832286
10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 123808366
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(10,10-diphenylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylthioxanthen-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylxanthen-2-yl)phenyl]-N,4-diphenylaniline
CID 159865014
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine
CID 149114646
7-(4-chlorophenyl)-N,N-diphenylthianthren-2-amine
CID 154971589
4-[5,5-dimethyl-3-[4-(N-phenylanilino)phenyl]benzo[b][1]benzosilol-7-yl]-N,N-diphenylaniline;5,5-dimethyl-7-N-phenyl-3-N,3-N-bis(4-phenylphenyl)-7-N-[4-(4-phenylphenyl)phenyl]benzo[b][1]benzosilole-3,7-diamine;3-N,3-N,7-N,7-N,5,5-hexakis-phenylbenzo[b][1]benzosilole-3,7-diamine;3-N,7-N,5,5-tetraphenyl-3-N,7-N-bis(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine
CID 157189815
N-[4-[5,5-dimethyl-3-[4-(N-(4-phenylphenyl)anilino)phenyl]benzo[b][1]benzosilol-7-yl]phenyl]-N,4-diphenylaniline;4-[5,5-diphenyl-3-[4-(N-phenylanilino)phenyl]benzo[b][1]benzosilol-7-yl]-N,N-diphenylaniline;5,5-diphenyl-3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine;3-N,7-N,7-N,5,5-pentakis-phenyl-3-N-(4-phenylphenyl)benzo[b][1]benzosilole-3,7-diamine
CID 161337171
N,N-diphenyl-4-[9,9,21,21-tetramethyl-18-[4-(N-phenylanilino)phenyl]-9,21-disilahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaen-6-yl]aniline
CID 59182712
N,N-diphenyl-4-[4-(N-[4-[3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]aniline
CID 59566446

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline (CID 123177063) is N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline is C[Si]1(C)c2ccccc2Sc2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)cc21.
What is the InChIKey of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is CTFRPIHHNFJMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NSSi/c1-41(2)37-16-10-9-15-35(37)40-36-26-21-31(27-38(36)41)30-19-24-34(25-20-30)39(32-13-7-4-8-14-32)33-22-17-29(18-23-33)28-11-5-3-6-12-28/h3-27H,1-2H3.
What are the key properties of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline?
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 561.83 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 123177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).