N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine

C63H60BN3O — CID 153498609

About N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine (PubChem CID 153498609) has the molecular formula C63H60BN3O and a molecular weight of 886.00 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine
• PubChem CID: 153498609
• Molecular Formula: C63H60BN3O
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.48
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1c(oc4ccccc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1
• InChI: InChI=1S/C63H60BN3O/c1-41-37-55-58-56(38-41)67(50-20-16-17-43(39-50)42-23-25-44(26-24-42)61(2,3)4)59-52-21-14-15-22-57(52)68-60(59)64(58)53-36-35-51(40-54(53)66(55)47-18-12-11-13-19-47)65(48-31-27-45(28-32-48)62(5,6)7)49-33-29-46(30-34-49)63(8,9)10/h11-40H,1-10H3
• InChIKey: JYCFHONLIPTGOT-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
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 N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine (CID 153498609) is N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine is Cc1cc2c3c(c1)N(c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1c(oc4ccccc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccccc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine?

The InChIKey is JYCFHONLIPTGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60BN3O/c1-41-37-55-58-56(38-41)67(50-20-16-17-43(39-50)42-23-25-44(26-24-42)61(2,3)4)59-52-21-14-15-22-57(52)68-60(59)64(58)53-36-35-51(40-54(53)66(55)47-18-12-11-13-19-47)65(48-31-27-45(28-32-48)62(5,6)7)49-33-29-46(30-34-49)63(8,9)10/h11-40H,1-10H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine?

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine has a molecular weight of 886.00 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine is sourced from PubChem (CID 153498609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).