5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine

C42H31NSi — CID 140728881

About 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine

5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine (PubChem CID 140728881) has the molecular formula C42H31NSi and a molecular weight of 577.80 g/mol. Its IUPAC name is 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine.

Molecular Properties

• Compound Name: 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine
• PubChem CID: 140728881
• Molecular Formula: C42H31NSi
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.22
• IUPAC Name: 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C42H31NSi/c1-44(2)41-22-12-11-21-37(41)38-24-23-30(27-42(38)44)43(39-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)39)40-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)40/h3-27H,1-2H3
• InChIKey: KEIWWMXIORTXRC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine?

The IUPAC name of 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine (CID 140728881) is 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine.

What is the SMILES notation for 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine?

The canonical SMILES for 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine is C[Si]1(C)c2ccccc2-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc21.

What is the InChIKey of 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine?

The InChIKey is KEIWWMXIORTXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31NSi/c1-44(2)41-22-12-11-21-37(41)38-24-23-30(27-42(38)44)43(39-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)39)40-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)40/h3-27H,1-2H3.

What are the key properties of 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine?

5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine has a molecular weight of 577.80 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine is sourced from PubChem (CID 140728881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).