5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene

C63H58BN3 — CID 170689966

About 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene

5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene (PubChem CID 170689966) has the molecular formula C63H58BN3 and a molecular weight of 867.99 g/mol. Its IUPAC name is 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene.

Molecular Properties

• Compound Name: 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene
• PubChem CID: 170689966
• Molecular Formula: C63H58BN3
• Molecular Weight: 867.99 g/mol
• Exact Mass: 867.47
• IUPAC Name: 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2)n2c3c(c4c(cc13)c1ccccc1n4-c1ccccc1)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C63H58BN3/c1-39-21-17-18-26-46(39)55-50-38-48-47-27-19-20-28-52(47)66(44-24-15-12-16-25-44)59(48)56-49-35-43(63(8,9)10)37-54-57(49)64(67(60(50)56)58(55)40-22-13-11-14-23-40)51-36-42(62(5,6)7)31-34-53(51)65(54)45-32-29-41(30-33-45)61(2,3)4/h11-38H,1-10H3
• InChIKey: LISNQBUIVAMXGN-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.99
LogP ≤ 5	15.69
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 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene?

The IUPAC name of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene (CID 170689966) is 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene.

What is the SMILES notation for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene?

The canonical SMILES for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(c4c(cc13)c1ccccc1n4-c1ccccc1)-c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene?

The InChIKey is LISNQBUIVAMXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58BN3/c1-39-21-17-18-26-46(39)55-50-38-48-47-27-19-20-28-52(47)66(44-24-15-12-16-25-44)59(48)56-49-35-43(63(8,9)10)37-54-57(49)64(67(60(50)56)58(55)40-22-13-11-14-23-40)51-36-42(62(5,6)7)31-34-53(51)65(54)45-32-29-41(30-33-45)61(2,3)4/h11-38H,1-10H3.

What are the key properties of 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene?

5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene has a molecular weight of 867.99 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene is sourced from PubChem (CID 170689966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).