15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

C95H84BN3 — CID 169073074

About 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (PubChem CID 169073074) has the molecular formula C95H84BN3 and a molecular weight of 1278.55 g/mol. Its IUPAC name is 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• PubChem CID: 169073074
• Molecular Formula: C95H84BN3
• Molecular Weight: 1278.55 g/mol
• Exact Mass: 1277.68
• IUPAC Name: 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C95H84BN3/c1-92(2,3)77-55-78(93(4,5)6)58-81(57-77)98-87-51-67-39-27-25-37-65(67)47-83(87)96-84-48-66-38-26-28-40-68(66)52-88(84)99(82-59-79(94(7,8)9)56-80(60-82)95(10,11)12)90-54-74(53-89(98)91(90)96)73-49-85(75-43-69(61-29-17-13-18-30-61)41-70(44-75)62-31-19-14-20-32-62)97-86(50-73)76-45-71(63-33-21-15-22-34-63)42-72(46-76)64-35-23-16-24-36-64/h13-60H,1-12H3
• InChIKey: MKGUFCKIGMOWKZ-UHFFFAOYSA-N
• XLogP: 24.33
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.55
LogP ≤ 5	24.33
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 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The IUPAC name of 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (CID 169073074) is 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

What is the SMILES notation for 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The canonical SMILES for 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is CC(C)(C)c1cc(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

The InChIKey is MKGUFCKIGMOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H84BN3/c1-92(2,3)77-55-78(93(4,5)6)58-81(57-77)98-87-51-67-39-27-25-37-65(67)47-83(87)96-84-48-66-38-26-28-40-68(66)52-88(84)99(82-59-79(94(7,8)9)56-80(60-82)95(10,11)12)90-54-74(53-89(98)91(90)96)73-49-85(75-43-69(61-29-17-13-18-30-61)41-70(44-75)62-31-19-14-20-32-62)97-86(50-73)76-45-71(63-33-21-15-22-34-63)42-72(46-76)64-35-23-16-24-36-64/h13-60H,1-12H3.

What are the key properties of 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?

15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene has a molecular weight of 1278.55 g/mol, XLogP of 24.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-bis(3,5-ditert-butylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is sourced from PubChem (CID 169073074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).