14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine

C72H76BN3O — CID 176721620

About 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine

14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine (PubChem CID 176721620) has the molecular formula C72H76BN3O and a molecular weight of 1010.23 g/mol. Its IUPAC name is 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine.

Molecular Properties

• Compound Name: 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine
• PubChem CID: 176721620
• Molecular Formula: C72H76BN3O
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.61
• IUPAC Name: 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine
• SMILES: Cc1cccc(C)c1N(c1ccc(C(C)(C)C)cc1)c1ccc2c3c1c1cc(C(C)(C)C)ccc1n3B1c3oc4ccc(-c5ccc(C(C)(C)C)cc5)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc-2c31
• InChI: InChI=1S/C72H76BN3O/c1-43-19-18-20-44(2)64(43)74(52-31-26-48(27-32-52)69(6,7)8)59-37-35-54-55-41-51(72(15,16)17)42-60-63(55)73(76-58-36-30-50(71(12,13)14)40-56(58)62(59)65(54)76)67-66(75(60)53-33-28-49(29-34-53)70(9,10)11)57-39-46(23-38-61(57)77-67)45-21-24-47(25-22-45)68(3,4)5/h18-42H,1-17H3
• InChIKey: KJRUDWDIABJOHZ-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.23
LogP ≤ 5	19.20
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 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The IUPAC name of 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine (CID 176721620) is 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine.

What is the SMILES notation for 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The canonical SMILES for 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine is Cc1cccc(C)c1N(c1ccc(C(C)(C)C)cc1)c1ccc2c3c1c1cc(C(C)(C)C)ccc1n3B1c3oc4ccc(-c5ccc(C(C)(C)C)cc5)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The InChIKey is KJRUDWDIABJOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3O/c1-43-19-18-20-44(2)64(43)74(52-31-26-48(27-32-52)69(6,7)8)59-37-35-54-55-41-51(72(15,16)17)42-60-63(55)73(76-58-36-30-50(71(12,13)14)40-56(58)62(59)65(54)76)67-66(75(60)53-33-28-49(29-34-53)70(9,10)11)57-39-46(23-38-61(57)77-67)45-21-24-47(25-22-45)68(3,4)5/h18-42H,1-17H3.

What are the key properties of 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine has a molecular weight of 1010.23 g/mol, XLogP of 19.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,24-ditert-butyl-N,7,11-tris(4-tert-butylphenyl)-N-(2,6-dimethylphenyl)-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine is sourced from PubChem (CID 176721620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).