[4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane

C44H33N3Si — CID 140887746

About [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane

[4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane (PubChem CID 140887746) has the molecular formula C44H33N3Si and a molecular weight of 631.86 g/mol. Its IUPAC name is [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane
• PubChem CID: 140887746
• Molecular Formula: C44H33N3Si
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.24
• IUPAC Name: [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane
• SMILES: Cc1nc2cccc3c2n1-c1ccc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1N3c1ccccc1
• InChI: InChI=1S/C44H33N3Si/c1-32-45-40-23-14-24-42-44(40)46(32)41-30-27-34(31-43(41)47(42)35-15-6-2-7-16-35)33-25-28-39(29-26-33)48(36-17-8-3-9-18-36,37-19-10-4-11-20-37)38-21-12-5-13-22-38/h2-31H,1H3
• InChIKey: SPCQJGZLRLGKSR-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	8.16
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-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The IUPAC name of [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane (CID 140887746) is [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane.

What is the SMILES notation for [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The canonical SMILES for [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane is Cc1nc2cccc3c2n1-c1ccc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1N3c1ccccc1.

What is the InChIKey of [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The InChIKey is SPCQJGZLRLGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3Si/c1-32-45-40-23-14-24-42-44(40)46(32)41-30-27-34(31-43(41)47(42)35-15-6-2-7-16-35)33-25-28-39(29-26-33)48(36-17-8-3-9-18-36,37-19-10-4-11-20-37)38-21-12-5-13-22-38/h2-31H,1H3.

What are the key properties of [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

[4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane has a molecular weight of 631.86 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(15-methyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane is sourced from PubChem (CID 140887746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).