4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

C70H78BN3 — CID 167359885

About 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine

4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (PubChem CID 167359885) has the molecular formula C70H78BN3 and a molecular weight of 972.23 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• PubChem CID: 167359885
• Molecular Formula: C70H78BN3
• Molecular Weight: 972.23 g/mol
• Exact Mass: 971.63
• IUPAC Name: 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C70H78BN3/c1-45-20-18-22-54(38-45)72(55-23-19-21-46(2)39-55)56-43-63-65-64(44-56)74(60-35-30-50(68(9,10)11)40-57(60)47-24-26-48(27-25-47)66(3,4)5)62-37-32-52(70(15,16)17)42-59(62)71(65)58-41-51(69(12,13)14)31-36-61(58)73(63)53-33-28-49(29-34-53)67(6,7)8/h18-44H,1-17H3
• InChIKey: SSDQEJXZNNZQGU-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.23
LogP ≤ 5	18.01
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 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine (CID 167359885) is 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

The InChIKey is SSDQEJXZNNZQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78BN3/c1-45-20-18-22-54(38-45)72(55-23-19-21-46(2)39-55)56-43-63-65-64(44-56)74(60-35-30-50(68(9,10)11)40-57(60)47-24-26-48(27-25-47)66(3,4)5)62-37-32-52(70(15,16)17)42-59(62)71(65)58-41-51(69(12,13)14)31-36-61(58)73(63)53-33-28-49(29-34-53)67(6,7)8/h18-44H,1-17H3.

What are the key properties of 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine?

4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine has a molecular weight of 972.23 g/mol, XLogP of 18.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-N,N-bis(3-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine is sourced from PubChem (CID 167359885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).