5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]

C46H35NSi — CID 59282557

About 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]

5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane] (PubChem CID 59282557) has the molecular formula C46H35NSi and a molecular weight of 629.88 g/mol. Its IUPAC name is 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane].

Molecular Properties

• Compound Name: 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
• PubChem CID: 59282557
• Molecular Formula: C46H35NSi
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.25
• IUPAC Name: 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
• SMILES: c1ccc(-c2cc3cc(-c4ccc(N5c6ccccc6[Si]6(CCCC6)c6ccccc65)cc4)c4ccccc4c3c3ccccc23)cc1
• InChI: InChI=1S/C46H35NSi/c1-2-14-32(15-3-1)40-30-34-31-41(37-17-5-7-19-39(37)46(34)38-18-6-4-16-36(38)40)33-24-26-35(27-25-33)47-42-20-8-10-22-44(42)48(28-12-13-29-48)45-23-11-9-21-43(45)47/h1-11,14-27,30-31H,12-13,28-29H2
• InChIKey: DHIXIMRLWDWUMW-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	11.62
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-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]?

The IUPAC name of 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane] (CID 59282557) is 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane].

What is the SMILES notation for 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]?

The canonical SMILES for 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane] is c1ccc(-c2cc3cc(-c4ccc(N5c6ccccc6[Si]6(CCCC6)c6ccccc65)cc4)c4ccccc4c3c3ccccc23)cc1.

What is the InChIKey of 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]?

The InChIKey is DHIXIMRLWDWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NSi/c1-2-14-32(15-3-1)40-30-34-31-41(37-17-5-7-19-39(37)46(34)38-18-6-4-16-36(38)40)33-24-26-35(27-25-33)47-42-20-8-10-22-44(42)48(28-12-13-29-48)45-23-11-9-21-43(45)47/h1-11,14-27,30-31H,12-13,28-29H2.

What are the key properties of 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]?

5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane] has a molecular weight of 629.88 g/mol, XLogP of 11.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(8-phenylbenzo[c]phenanthren-5-yl)phenyl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane] is sourced from PubChem (CID 59282557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).