5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene

C70H72BN3 — CID 170689772

About 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene

5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene (PubChem CID 170689772) has the molecular formula C70H72BN3 and a molecular weight of 966.18 g/mol. Its IUPAC name is 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene.

Molecular Properties

• Compound Name: 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene
• PubChem CID: 170689772
• Molecular Formula: C70H72BN3
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.58
• IUPAC Name: 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(ccc(C(C)(C)C)c42)-c2cc4c5cc(C(C)(C)C)ccc5n(-c5ccc(C(C)(C)C)cc5)c4c4c(-c5ccccc5)c(-c5ccccc5)n3c24)cc1
• InChI: InChI=1S/C70H72BN3/c1-66(2,3)45-26-32-49(33-27-45)72-57-38-30-47(68(7,8)9)40-52(57)54-42-53-51-36-37-55(70(13,14)15)65-61(51)71(56-41-48(69(10,11)12)31-39-58(56)73(65)50-34-28-46(29-35-50)67(4,5)6)74-62(44-24-20-17-21-25-44)59(43-22-18-16-19-23-43)60(63(54)72)64(53)74/h16-42H,1-15H3
• InChIKey: GPYKUSXUVGXCRB-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	17.98
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 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene?

The IUPAC name of 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene (CID 170689772) is 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene.

What is the SMILES notation for 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene?

The canonical SMILES for 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(ccc(C(C)(C)C)c42)-c2cc4c5cc(C(C)(C)C)ccc5n(-c5ccc(C(C)(C)C)cc5)c4c4c(-c5ccccc5)c(-c5ccccc5)n3c24)cc1.

What is the InChIKey of 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene?

The InChIKey is GPYKUSXUVGXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72BN3/c1-66(2,3)45-26-32-49(33-27-45)72-57-38-30-47(68(7,8)9)40-52(57)54-42-53-51-36-37-55(70(13,14)15)65-61(51)71(56-41-48(69(10,11)12)31-39-58(56)73(65)50-34-28-46(29-35-50)67(4,5)6)74-62(44-24-20-17-21-25-44)59(43-22-18-16-19-23-43)60(63(54)72)64(53)74/h16-42H,1-15H3.

What are the key properties of 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene?

5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene has a molecular weight of 966.18 g/mol, XLogP of 17.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene is sourced from PubChem (CID 170689772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).