18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C72H70BN3O — CID 172534131

About 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 172534131) has the molecular formula C72H70BN3O and a molecular weight of 1004.18 g/mol. Its IUPAC name is 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 172534131
• Molecular Formula: C72H70BN3O
• Molecular Weight: 1004.18 g/mol
• Exact Mass: 1003.56
• IUPAC Name: 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)Nc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2oc3ccc(C(C)(C)C)cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C72H70BN3O/c1-69(2,3)49-31-34-53(35-32-49)75(63-30-22-21-29-58(63)47-25-17-14-18-26-47)54-36-37-60-61(45-54)74-62-39-48(57-28-20-19-27-56(57)46-23-15-13-16-24-46)40-64-66(62)73(60)68-67(59-44-50(70(4,5)6)33-38-65(59)77-68)76(64)55-42-51(71(7,8)9)41-52(43-55)72(10,11)12/h13-45,74H,1-12H3
• InChIKey: PBEONXJLXYUBNM-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 31.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.18
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 172534131) is 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)Nc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2oc3ccc(C(C)(C)C)cc3c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is PBEONXJLXYUBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70BN3O/c1-69(2,3)49-31-34-53(35-32-49)75(63-30-22-21-29-58(63)47-25-17-14-18-26-47)54-36-37-60-61(45-54)74-62-39-48(57-28-20-19-27-56(57)46-23-15-13-16-24-46)40-64-66(62)73(60)68-67(59-44-50(70(4,5)6)33-38-65(59)77-68)76(64)55-42-51(71(7,8)9)41-52(43-55)72(10,11)12/h13-45,74H,1-12H3.

What are the key properties of 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1004.18 g/mol, XLogP of 18.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-N,11-bis(2-phenylphenyl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 172534131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).