N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine

C36H27N3OS2Si — CID 123463222

IUPACN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)nc3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C36H27N3OS2Si/c1-43(2)32-20-9-8-18-30(32)42-35-27(15-11-21-33(35)43)39(25-22-37-36(38-23-25)24-12-4-3-5-13-24)26-14-10-19-31-34(26)40-28-16-6-7-17-29(28)41-31/h3-23H,1-2H3
InChIKeyIBSZYSPERZJRMX-UHFFFAOYSA-N
MW609.85 g/mol
LogP9.16
Rot. Bonds4

About N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine

N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine (PubChem CID 123463222) has the molecular formula C36H27N3OS2Si and a molecular weight of 609.85 g/mol. Its IUPAC name is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine.

Molecular Properties

Compound NameN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine
PubChem CID123463222
Molecular FormulaC36H27N3OS2Si
Molecular Weight609.85 g/mol
Exact Mass609.14
IUPAC NameN-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine
SMILESC[Si]1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)nc3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C36H27N3OS2Si/c1-43(2)32-20-9-8-18-30(32)42-35-27(15-11-21-33(35)43)39(25-22-37-36(38-23-25)24-12-4-3-5-13-24)26-14-10-19-31-34(26)40-28-16-6-7-17-29(28)41-31/h3-23H,1-2H3
InChIKeyIBSZYSPERZJRMX-UHFFFAOYSA-N
XLogP9.16
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine?
The IUPAC name of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine (CID 123463222) is N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine.
What is the SMILES notation for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine?
The canonical SMILES for N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine is C[Si]1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)nc3)c3cccc4c3Oc3ccccc3S4)cccc21.
What is the InChIKey of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine?
The InChIKey is IBSZYSPERZJRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3OS2Si/c1-43(2)32-20-9-8-18-30(32)42-35-27(15-11-21-33(35)43)39(25-22-37-36(38-23-25)24-12-4-3-5-13-24)26-14-10-19-31-34(26)40-28-16-6-7-17-29(28)41-31/h3-23H,1-2H3.
What are the key properties of N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine?
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-N-phenoxathiin-4-yl-2-phenylpyrimidin-5-amine has a molecular weight of 609.85 g/mol, XLogP of 9.16, 4 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-4-yl-2-phenylpyrimidin-5-amine is sourced from PubChem (CID 123463222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).