N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

C65H64BN3 — CID 164787552

About N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (PubChem CID 164787552) has the molecular formula C65H64BN3 and a molecular weight of 898.06 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• PubChem CID: 164787552
• Molecular Formula: C65H64BN3
• Molecular Weight: 898.06 g/mol
• Exact Mass: 897.52
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3C4=C(B5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6N(c6ccccc6)c6cccc3c65)c3ccccc3C4(C)C)c2)cc1
• InChI: InChI=1S/C65H64BN3/c1-62(2,3)45-29-27-43(28-30-45)44-19-17-22-51(41-44)69-57-26-18-25-56-60(57)66(59-53-23-15-16-24-54(53)65(10,11)61(59)69)55-40-39-52(42-58(55)68(56)48-20-13-12-14-21-48)67(49-35-31-46(32-36-49)63(4,5)6)50-37-33-47(34-38-50)64(7,8)9/h12-42H,1-11H3
• InChIKey: IYXIWPZKGDEXPY-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.06
LogP ≤ 5	16.50
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 N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (CID 164787552) is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is CC(C)(C)c1ccc(-c2cccc(N3C4=C(B5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc6N(c6ccccc6)c6cccc3c65)c3ccccc3C4(C)C)c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The InChIKey is IYXIWPZKGDEXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64BN3/c1-62(2,3)45-29-27-43(28-30-45)44-19-17-22-51(41-44)69-57-26-18-25-56-60(57)66(59-53-23-15-16-24-54(53)65(10,11)61(59)69)55-40-39-52(42-58(55)68(56)48-20-13-12-14-21-48)67(49-35-31-46(32-36-49)63(4,5)6)50-37-33-47(34-38-50)64(7,8)9/h12-42H,1-11H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine has a molecular weight of 898.06 g/mol, XLogP of 16.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-16,16-dimethyl-8-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is sourced from PubChem (CID 164787552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).