N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

C42H33NSSi — CID 123221354

IUPACN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)cccc21
InChIInChI=1S/C42H33NSSi/c1-45(2)40-20-9-8-19-39(40)44-42-37(17-11-21-41(42)45)33-24-28-35(29-25-33)43(38-18-10-15-32-14-6-7-16-36(32)38)34-26-22-31(23-27-34)30-12-4-3-5-13-30/h3-29H,1-2H3
InChIKeyDQKNQSBQZBHKDB-UHFFFAOYSA-N
MW611.89 g/mol
LogP10.93
Rot. Bonds5

About N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 123221354) has the molecular formula C42H33NSSi and a molecular weight of 611.89 g/mol. Its IUPAC name is N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
PubChem CID123221354
Molecular FormulaC42H33NSSi
Molecular Weight611.89 g/mol
Exact Mass611.21
IUPAC NameN-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)cccc21
InChIInChI=1S/C42H33NSSi/c1-45(2)40-20-9-8-19-39(40)44-42-37(17-11-21-41(42)45)33-24-28-35(29-25-33)43(38-18-10-15-32-14-6-7-16-36(32)38)34-26-22-31(23-27-34)30-12-4-3-5-13-30/h3-29H,1-2H3
InChIKeyDQKNQSBQZBHKDB-UHFFFAOYSA-N
XLogP10.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.89
LogP ≤ 510.93
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

10,10-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)benzo[b][1,4]benzothiasilin-4-amine
CID 123217941
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
N-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 153282049
N-(4-dibenzo-p-dioxin-1-ylphenyl)-N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline;N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenyl-N-(4-thianthren-1-ylphenyl)aniline
CID 159509314
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
N-[4-[4-(N,4-dinaphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 59861426
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
N-[4-[20,20-dimethyl-4-[4-(N-naphthalen-1-ylanilino)phenyl]-20-silahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 140757152
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]naphthalen-1-yl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612695
N-[4-[4-[N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-4-[4-[4-(N-[4-[4-(N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 155471012

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?
The IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (CID 123221354) is N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.
What is the SMILES notation for N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?
The canonical SMILES for N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is C[Si]1(C)c2ccccc2Sc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5ccccc45)cc3)cccc21.
What is the InChIKey of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?
The InChIKey is DQKNQSBQZBHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NSSi/c1-45(2)40-20-9-8-19-39(40)44-42-37(17-11-21-41(42)45)33-24-28-35(29-25-33)43(38-18-10-15-32-14-6-7-16-36(32)38)34-26-22-31(23-27-34)30-12-4-3-5-13-30/h3-29H,1-2H3.
What are the key properties of N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 611.89 g/mol, XLogP of 10.93, 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-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 123221354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).