4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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

C70H72BN3 — CID 147566086

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 147566086) has the molecular formula C70H72BN3 and a molecular weight of 966.18 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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: 147566086
• Molecular Formula: C70H72BN3
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.58
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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: Cc1cc(C)cc(-c2ccccc2N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2cccc3ccccc23)c1
• InChI: InChI=1S/C70H72BN3/c1-45-38-46(2)40-48(39-45)57-23-17-18-24-60(57)74(61-25-19-21-47-20-15-16-22-56(47)61)55-43-64-66-65(44-55)73(54-34-28-50(29-35-54)68(6,7)8)63-37-31-52(70(12,13)14)42-59(63)71(66)58-41-51(69(9,10)11)30-36-62(58)72(64)53-32-26-49(27-33-53)67(3,4)5/h15-44H,1-14H3
• InChIKey: FTOYPSJHYDAKNM-UHFFFAOYSA-N
• XLogP: 17.87
• 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	966.18
LogP ≤ 5	17.87
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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 147566086) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 Cc1cc(C)cc(-c2ccccc2N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2cccc3ccccc23)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 FTOYPSJHYDAKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72BN3/c1-45-38-46(2)40-48(39-45)57-23-17-18-24-60(57)74(61-25-19-21-47-20-15-16-22-56(47)61)55-43-64-66-65(44-55)73(54-34-28-50(29-35-54)68(6,7)8)63-37-31-52(70(12,13)14)42-59(63)71(66)58-41-51(69(9,10)11)30-36-62(58)72(64)53-32-26-49(27-33-53)67(3,4)5/h15-44H,1-14H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 966.18 g/mol, XLogP of 17.87, 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-8,14-bis(4-tert-butylphenyl)-N-[2-(3,5-dimethylphenyl)phenyl]-N-naphthalen-1-yl-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 147566086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).