5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C60H57BN2OSi — CID 162028485

About 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 162028485) has the molecular formula C60H57BN2OSi and a molecular weight of 861.03 g/mol. Its IUPAC name is 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 162028485
• Molecular Formula: C60H57BN2OSi
• Molecular Weight: 861.03 g/mol
• Exact Mass: 860.43
• IUPAC Name: 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: CC(C)(C)c1cc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B3c5c(cc(C(C)(C)C)cc5[Si](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C60H57BN2OSi/c1-58(2,3)40-33-41(59(4,5)6)35-45(34-40)63-49-31-22-32-53-56(49)61-55-50(63)38-46(62(43-23-14-10-15-24-43)44-25-16-11-17-26-44)39-52(55)64-51-36-42(60(7,8)9)37-54(57(51)61)65(53,47-27-18-12-19-28-47)48-29-20-13-21-30-48/h10-39H,1-9H3
• InChIKey: SLXMZPUCRZVNLK-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.03
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 162028485) is 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is CC(C)(C)c1cc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B3c5c(cc(C(C)(C)C)cc5[Si](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc(C(C)(C)C)c1.

What is the InChIKey of 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is SLXMZPUCRZVNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57BN2OSi/c1-58(2,3)40-33-41(59(4,5)6)35-45(34-40)63-49-31-22-32-53-56(49)61-55-50(63)38-46(62(43-23-14-10-15-24-43)44-25-16-11-17-26-44)39-52(55)64-51-36-42(60(7,8)9)37-54(57(51)61)65(53,47-27-18-12-19-28-47)48-29-20-13-21-30-48/h10-39H,1-9H3.

What are the key properties of 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 861.03 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 162028485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).