3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine

C44H49NOSi — CID 158748708

IUPAC3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
SMILESCc1ccc([Si]2(c3ccc(C)cc3)c3cc(C)ccc3-c3cc(OCCCCCCC4N(c5ccccc5)C4(C)C)c(C)cc32)cc1
InChIInChI=1S/C44H49NOSi/c1-31-17-22-36(23-18-31)47(37-24-19-32(2)20-25-37)41-28-33(3)21-26-38(41)39-30-40(34(4)29-42(39)47)46-27-13-8-7-12-16-43-44(5,6)45(43)35-14-10-9-11-15-35/h9-11,14-15,17-26,28-30,43H,7-8,12-13,16,27H2,1-6H3
InChIKeyHHYLGRAVEGGCHC-UHFFFAOYSA-N
MW635.97 g/mol
LogP8.27
Rot. Bonds11

About 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine

3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine (PubChem CID 158748708) has the molecular formula C44H49NOSi and a molecular weight of 635.97 g/mol. Its IUPAC name is 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine.

Molecular Properties

Compound Name3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
PubChem CID158748708
Molecular FormulaC44H49NOSi
Molecular Weight635.97 g/mol
Exact Mass635.36
IUPAC Name3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine
SMILESCc1ccc([Si]2(c3ccc(C)cc3)c3cc(C)ccc3-c3cc(OCCCCCCC4N(c5ccccc5)C4(C)C)c(C)cc32)cc1
InChIInChI=1S/C44H49NOSi/c1-31-17-22-36(23-18-31)47(37-24-19-32(2)20-25-37)41-28-33(3)21-26-38(41)39-30-40(34(4)29-42(39)47)46-27-13-8-7-12-16-43-44(5,6)45(43)35-14-10-9-11-15-35/h9-11,14-15,17-26,28-30,43H,7-8,12-13,16,27H2,1-6H3
InChIKeyHHYLGRAVEGGCHC-UHFFFAOYSA-N
XLogP8.27
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.97
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The IUPAC name of 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine (CID 158748708) is 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine.
What is the SMILES notation for 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The canonical SMILES for 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine is Cc1ccc([Si]2(c3ccc(C)cc3)c3cc(C)ccc3-c3cc(OCCCCCCC4N(c5ccccc5)C4(C)C)c(C)cc32)cc1.
What is the InChIKey of 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
The InChIKey is HHYLGRAVEGGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NOSi/c1-31-17-22-36(23-18-31)47(37-24-19-32(2)20-25-37)41-28-33(3)21-26-38(41)39-30-40(34(4)29-42(39)47)46-27-13-8-7-12-16-43-44(5,6)45(43)35-14-10-9-11-15-35/h9-11,14-15,17-26,28-30,43H,7-8,12-13,16,27H2,1-6H3.
What are the key properties of 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine?
3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine has a molecular weight of 635.97 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3,7-dimethyl-5,5-bis(4-methylphenyl)benzo[b][1]benzosilol-2-yl]oxyhexyl]-2,2-dimethyl-1-phenylaziridine is sourced from PubChem (CID 158748708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).