4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine

C63H54BN3 — CID 164944514

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine

4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine (PubChem CID 164944514) has the molecular formula C63H54BN3 and a molecular weight of 863.96 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine
• PubChem CID: 164944514
• Molecular Formula: C63H54BN3
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.44
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc3N4c3ccccc3)c3c2cc2c(C(C)(C)C)c3C2)cc1
• InChI: InChI=1S/C63H54BN3/c1-62(2,3)47-29-35-51(36-30-47)67-56-24-16-23-55-61(56)64(60-53-39-46(40-58(60)67)59(53)63(4,5)6)54-38-37-52(41-57(54)66(55)48-21-14-9-15-22-48)65(49-31-25-44(26-32-49)42-17-10-7-11-18-42)50-33-27-45(28-34-50)43-19-12-8-13-20-43/h7-38,40-41H,39H2,1-6H3
• InChIKey: RQLVJGJNVJRYKO-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	15.07
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-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine (CID 164944514) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine is CC(C)(C)c1ccc(N2c3cccc4c3B(c3ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc3N4c3ccccc3)c3c2cc2c(C(C)(C)C)c3C2)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine?

The InChIKey is RQLVJGJNVJRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN3/c1-62(2,3)47-29-35-51(36-30-47)67-56-24-16-23-55-61(56)64(60-53-39-46(40-58(60)67)59(53)63(4,5)6)54-38-37-52(41-57(54)66(55)48-21-14-9-15-22-48)65(49-31-25-44(26-32-49)42-17-10-7-11-18-42)50-33-27-45(28-34-50)43-19-12-8-13-20-43/h7-38,40-41H,39H2,1-6H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine?

4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine has a molecular weight of 863.96 g/mol, XLogP of 15.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-N,N-bis(4-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 164944514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).