triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane

C49H33N3Si — CID 90432537

About triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane

triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane (PubChem CID 90432537) has the molecular formula C49H33N3Si and a molecular weight of 691.91 g/mol. Its IUPAC name is triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane.

Molecular Properties

• Compound Name: triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane
• PubChem CID: 90432537
• Molecular Formula: C49H33N3Si
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.24
• IUPAC Name: triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)c2)cc1
• InChI: InChI=1S/C49H33N3Si/c1-4-18-35(19-5-1)53(36-20-6-2-7-21-36,37-22-8-3-9-23-37)38-24-16-17-34(33-38)51-44-29-14-12-25-39(44)41-31-32-46-47(48(41)51)40-26-10-11-27-42(40)49-50-43-28-13-15-30-45(43)52(46)49/h1-33H
• InChIKey: HAJYINUVVJZTQV-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane?

The IUPAC name of triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane (CID 90432537) is triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane.

What is the SMILES notation for triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane?

The canonical SMILES for triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-n3c4ccccc4c4ccc5c(c6ccccc6c6nc7ccccc7n56)c43)c2)cc1.

What is the InChIKey of triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane?

The InChIKey is HAJYINUVVJZTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3Si/c1-4-18-35(19-5-1)53(36-20-6-2-7-21-36,37-22-8-3-9-23-37)38-24-16-17-34(33-38)51-44-29-14-12-25-39(44)41-31-32-46-47(48(41)51)40-26-10-11-27-42(40)49-50-43-28-13-15-30-45(43)52(46)49/h1-33H.

What are the key properties of triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane?

triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane has a molecular weight of 691.91 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triphenyl-[3-(2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]silane is sourced from PubChem (CID 90432537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).