[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane

C45H35N3Si — CID 140887736

About [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane

[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane (PubChem CID 140887736) has the molecular formula C45H35N3Si and a molecular weight of 645.88 g/mol. Its IUPAC name is [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane
• PubChem CID: 140887736
• Molecular Formula: C45H35N3Si
• Molecular Weight: 645.88 g/mol
• Exact Mass: 645.26
• IUPAC Name: [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane
• SMILES: CCc1nc2c(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc3c2n1-c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C45H35N3Si/c1-2-43-46-44-39(31-32-42-45(44)48(43)41-26-16-15-25-40(41)47(42)34-17-7-3-8-18-34)33-27-29-38(30-28-33)49(35-19-9-4-10-20-35,36-21-11-5-12-22-36)37-23-13-6-14-24-37/h3-32H,2H2,1H3
• InChIKey: OEKPXJPMTPSEMY-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.88
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane?

The IUPAC name of [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane (CID 140887736) is [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane.

What is the SMILES notation for [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane?

The canonical SMILES for [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane is CCc1nc2c(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)ccc3c2n1-c1ccccc1N3c1ccccc1.

What is the InChIKey of [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane?

The InChIKey is OEKPXJPMTPSEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3Si/c1-2-43-46-44-39(31-32-42-45(44)48(43)41-26-16-15-25-40(41)47(42)34-17-7-3-8-18-34)33-27-29-38(30-28-33)49(35-19-9-4-10-20-35,36-21-11-5-12-22-36)37-23-13-6-14-24-37/h3-32H,2H2,1H3.

What are the key properties of [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane?

[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane has a molecular weight of 645.88 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-12-yl)phenyl]-triphenylsilane is sourced from PubChem (CID 140887736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).