4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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

C66H78BN3 — CID 156662571

About 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 156662571) has the molecular formula C66H78BN3 and a molecular weight of 924.18 g/mol. Its IUPAC name is 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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: 156662571
• Molecular Formula: C66H78BN3
• Molecular Weight: 924.18 g/mol
• Exact Mass: 923.63
• IUPAC Name: 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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: CCCCCCc1cc(C)c(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2c(C)cccc2C)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2c(C)cccc2C)c(C)c1
• InChI: InChI=1S/C66H78BN3/c1-17-18-19-20-27-48-36-46(6)63(47(7)37-48)68(52-32-28-49(29-33-52)64(8,9)10)53-40-58-60-59(41-53)70(62-44(4)25-22-26-45(62)5)57-35-31-51(66(14,15)16)39-55(57)67(60)54-38-50(65(11,12)13)30-34-56(54)69(58)61-42(2)23-21-24-43(61)3/h21-26,28-41H,17-20,27H2,1-16H3
• InChIKey: JBXZXUOGQLJLAC-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.18
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 156662571) is 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 CCCCCCc1cc(C)c(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2c(C)cccc2C)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2c(C)cccc2C)c(C)c1.

What is the InChIKey of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 JBXZXUOGQLJLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78BN3/c1-17-18-19-20-27-48-36-46(6)63(47(7)37-48)68(52-32-28-49(29-33-52)64(8,9)10)53-40-58-60-59(41-53)70(62-44(4)25-22-26-45(62)5)57-35-31-51(66(14,15)16)39-55(57)67(60)54-38-50(65(11,12)13)30-34-56(54)69(58)61-42(2)23-21-24-43(61)3/h21-26,28-41H,17-20,27H2,1-16H3.

What are the key properties of 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 924.18 g/mol, XLogP of 17.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-N-(4-tert-butylphenyl)-8,14-bis(2,6-dimethylphenyl)-N-(4-hexyl-2,6-dimethylphenyl)-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 156662571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).