N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine

C30H23N3OS2Si — CID 123943213

IUPACN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(N(c3cncnc3)c3cccc4c3Sc3ccccc3O4)cccc21
InChIInChI=1S/C30H23N3OS2Si/c1-37(2)27-15-6-5-14-26(27)36-30-22(10-8-16-28(30)37)33(20-17-31-19-32-18-20)21-9-7-12-24-29(21)35-25-13-4-3-11-23(25)34-24/h3-19H,1-2H3
InChIKeyMZPVDXRLAIDDKS-UHFFFAOYSA-N
MW533.75 g/mol
LogP7.49
Rot. Bonds3

About N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine (PubChem CID 123943213) has the molecular formula C30H23N3OS2Si and a molecular weight of 533.75 g/mol. Its IUPAC name is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine.

Molecular Properties

Compound NameN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine
PubChem CID123943213
Molecular FormulaC30H23N3OS2Si
Molecular Weight533.75 g/mol
Exact Mass533.11
IUPAC NameN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(N(c3cncnc3)c3cccc4c3Sc3ccccc3O4)cccc21
InChIInChI=1S/C30H23N3OS2Si/c1-37(2)27-15-6-5-14-26(27)36-30-22(10-8-16-28(30)37)33(20-17-31-19-32-18-20)21-9-7-12-24-29(21)35-25-13-4-3-11-23(25)34-24/h3-19H,1-2H3
InChIKeyMZPVDXRLAIDDKS-UHFFFAOYSA-N
XLogP7.49
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-4-phenoxathiin-1-ylaniline
CID 123782068
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
CID 123880201
N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
CID 123542124
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
CID 123364850
N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
CID 123390215
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-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
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
10,10-dimethyl-N,N-diphenylbenzo[b][1,4]benzothiasilin-4-amine;10,10-dimethyl-N,N-diphenylbenzo[b][1,4]benzoxasilin-4-amine;N,N,10,10-tetraphenylbenzo[b][1,4]benzoxasilin-4-amine;N,N,9,9-tetraphenylthioxanthen-4-amine;N,N,9,9-tetraphenylxanthen-4-amine
CID 161391999
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 123221354
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
2-phenoxathiin-1-yl-5-phenyl-1,3-oxazole
CID 91119995

Frequently Asked Questions

What is the IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine?
The IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine (CID 123943213) is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine.
What is the SMILES notation for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine?
The canonical SMILES for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine is C[Si]1(C)c2ccccc2Sc2c(N(c3cncnc3)c3cccc4c3Sc3ccccc3O4)cccc21.
What is the InChIKey of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine?
The InChIKey is MZPVDXRLAIDDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3OS2Si/c1-37(2)27-15-6-5-14-26(27)36-30-22(10-8-16-28(30)37)33(20-17-31-19-32-18-20)21-9-7-12-24-29(21)35-25-13-4-3-11-23(25)34-24/h3-19H,1-2H3.
What are the key properties of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine?
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine has a molecular weight of 533.75 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-1-ylpyrimidin-5-amine is sourced from PubChem (CID 123943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).