6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

C69H70BN3 — CID 176721664

About 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (PubChem CID 176721664) has the molecular formula C69H70BN3 and a molecular weight of 952.15 g/mol. Its IUPAC name is 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

Molecular Properties

• Compound Name: 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
• PubChem CID: 176721664
• Molecular Formula: C69H70BN3
• Molecular Weight: 952.15 g/mol
• Exact Mass: 951.57
• IUPAC Name: 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5c5cc(C(C)(C)C)cc3c54)C3=C2c2cc(C(C)(C)C)ccc2C3(C)C)cc1
• InChI: InChI=1S/C69H70BN3/c1-65(2,3)44-29-32-49(33-30-44)73-64-54-37-45(66(4,5)6)31-35-56(54)69(13,14)61(64)55-39-47(68(10,11)12)41-60-62(55)70(73)57-40-46(67(7,8)9)38-53-52-42-50(34-36-59(52)72(60)63(53)57)71(48-25-19-16-20-26-48)58-28-22-21-27-51(58)43-23-17-15-18-24-43/h15-42H,1-14H3
• InChIKey: LCQDDIZEZKZTCK-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.15
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The IUPAC name of 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (CID 176721664) is 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

What is the SMILES notation for 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The canonical SMILES for 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine is CC(C)(C)c1ccc(N2B3c4c(cc(C(C)(C)C)cc4-n4c5ccc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc5c5cc(C(C)(C)C)cc3c54)C3=C2c2cc(C(C)(C)C)ccc2C3(C)C)cc1.

What is the InChIKey of 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The InChIKey is LCQDDIZEZKZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN3/c1-65(2,3)44-29-32-49(33-30-44)73-64-54-37-45(66(4,5)6)31-35-56(54)69(13,14)61(64)55-39-47(68(10,11)12)41-60-62(55)70(73)57-40-46(67(7,8)9)38-53-52-42-50(34-36-59(52)72(60)63(53)57)71(48-25-19-16-20-26-48)58-28-22-21-27-51(58)43-23-17-15-18-24-43/h15-42H,1-14H3.

What are the key properties of 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine has a molecular weight of 952.15 g/mol, XLogP of 17.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,14,26-tritert-butyl-2-(4-tert-butylphenyl)-10,10-dimethyl-N-phenyl-N-(2-phenylphenyl)-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4(9),5,7,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine is sourced from PubChem (CID 176721664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).