12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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

C67H44BN3 — CID 169073093

About 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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

12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 169073093) has the molecular formula C67H44BN3 and a molecular weight of 901.92 g/mol. Its IUPAC name is 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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: 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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: 169073093
• Molecular Formula: C67H44BN3
• Molecular Weight: 901.92 g/mol
• Exact Mass: 901.36
• IUPAC Name: 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccncc6)cc3c54)c2)cc1
• InChI: InChI=1S/C67H44BN3/c1-5-17-45(18-6-1)54-33-55(46-19-7-2-8-20-46)36-59(35-54)70-63-41-52-27-15-13-25-50(52)39-61(63)68-62-40-51-26-14-16-28-53(51)42-64(62)71(66-44-58(43-65(70)67(66)68)49-29-31-69-32-30-49)60-37-56(47-21-9-3-10-22-47)34-57(38-60)48-23-11-4-12-24-48/h1-44H
• InChIKey: FCEHDOSEFZJMLL-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.92
LogP ≤ 5	15.81
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 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 169073093) is 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5cc(-c6ccncc6)cc3c54)c2)cc1.

What is the InChIKey of 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 FCEHDOSEFZJMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44BN3/c1-5-17-45(18-6-1)54-33-55(46-19-7-2-8-20-46)36-59(35-54)70-63-41-52-27-15-13-25-50(52)39-61(63)68-62-40-51-26-14-16-28-53(51)42-64(62)71(66-44-58(43-65(70)67(66)68)49-29-31-69-32-30-49)60-37-56(47-21-9-3-10-22-47)34-57(38-60)48-23-11-4-12-24-48/h1-44H.

What are the key properties of 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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?

12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 901.92 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-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 169073093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).