14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

C56H52BN3O — CID 176721837

About 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine

14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (PubChem CID 176721837) has the molecular formula C56H52BN3O and a molecular weight of 793.86 g/mol. Its IUPAC name is 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

Molecular Properties

• Compound Name: 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine
• PubChem CID: 176721837
• Molecular Formula: C56H52BN3O
• Molecular Weight: 793.86 g/mol
• Exact Mass: 793.42
• IUPAC Name: 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(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)cc5c5cc(C(C)(C)C)cc3c54)-c3oc4ccccc4c32)cc1
• InChI: InChI=1S/C56H52BN3O/c1-54(2,3)35-24-26-40(27-25-35)60-52-42-22-16-17-23-49(42)61-53(52)45-31-37(56(7,8)9)33-48-50(45)57(60)46-32-36(55(4,5)6)30-44-43-34-41(28-29-47(43)59(48)51(44)46)58(38-18-12-10-13-19-38)39-20-14-11-15-21-39/h10-34H,1-9H3
• InChIKey: QGGAFFJTKPUQJL-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.86
LogP ≤ 5	14.13
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 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The IUPAC name of 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine (CID 176721837) is 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine.

What is the SMILES notation for 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The canonical SMILES for 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(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)cc5c5cc(C(C)(C)C)cc3c54)-c3oc4ccccc4c32)cc1.

What is the InChIKey of 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

The InChIKey is QGGAFFJTKPUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52BN3O/c1-54(2,3)35-24-26-40(27-25-35)60-52-42-22-16-17-23-49(42)61-53(52)45-31-37(56(7,8)9)33-48-50(45)57(60)46-32-36(55(4,5)6)30-44-43-34-41(28-29-47(43)59(48)51(44)46)58(38-18-12-10-13-19-38)39-20-14-11-15-21-39/h10-34H,1-9H3.

What are the key properties of 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine?

14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine has a molecular weight of 793.86 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,26-ditert-butyl-2-(4-tert-butylphenyl)-N,N-diphenyl-10-oxa-2,17-diaza-1-boraoctacyclo[14.12.1.117,24.03,11.04,9.012,29.018,23.028,30]triaconta-3(11),4,6,8,12(29),13,15,18(23),19,21,24(30),25,27-tridecaen-21-amine is sourced from PubChem (CID 176721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).