8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C64H52BN3Si — CID 146849423

About 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 146849423) has the molecular formula C64H52BN3Si and a molecular weight of 902.04 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 146849423
• Molecular Formula: C64H52BN3Si
• Molecular Weight: 902.04 g/mol
• Exact Mass: 901.40
• IUPAC Name: 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccccc4N(c4ccccc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C64H52BN3Si/c1-64(2,3)47-38-40-51(41-39-47)68-60-44-52(66(48-24-10-4-11-25-48)49-26-12-5-13-27-49)42-43-58(60)65-57-36-22-23-37-59(57)67(50-28-14-6-15-29-50)61-45-56(46-62(68)63(61)65)69(53-30-16-7-17-31-53,54-32-18-8-19-33-54)55-34-20-9-21-35-55/h4-46H,1-3H3
• InChIKey: SHZZQZWEANUVGK-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.04
LogP ≤ 5	11.91
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 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 146849423) is 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccccc4N(c4ccccc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is SHZZQZWEANUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52BN3Si/c1-64(2,3)47-38-40-51(41-39-47)68-60-44-52(66(48-24-10-4-11-25-48)49-26-12-5-13-27-49)42-43-58(60)65-57-36-22-23-37-59(57)67(50-28-14-6-15-29-50)61-45-56(46-62(68)63(61)65)69(53-30-16-7-17-31-53,54-32-18-8-19-33-54)55-34-20-9-21-35-55/h4-46H,1-3H3.

What are the key properties of 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 902.04 g/mol, XLogP of 11.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-N,N,14-triphenyl-11-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 146849423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).