12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C79H52BN3 — CID 169073193

About 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 169073193) has the molecular formula C79H52BN3 and a molecular weight of 1054.12 g/mol. Its IUPAC name is 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 169073193
• Molecular Formula: C79H52BN3
• Molecular Weight: 1054.12 g/mol
• Exact Mass: 1053.43
• IUPAC Name: 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc5c4B(c4c3ccc3ccccc43)c3c(ccc4ccccc34)N5c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C79H52BN3/c1-7-23-53(24-8-1)61-43-62(54-25-9-2-10-26-54)46-67(45-61)82-73-41-39-57-31-19-21-37-69(57)77(73)80-78-70-38-22-20-32-58(70)40-42-74(78)83(68-47-63(55-27-11-3-12-28-55)44-64(48-68)56-29-13-4-14-30-56)76-52-66(51-75(82)79(76)80)65-49-71(59-33-15-5-16-34-59)81-72(50-65)60-35-17-6-18-36-60/h1-52H
• InChIKey: CJXSMIABTYGKSZ-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.12
LogP ≤ 5	19.14
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-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 169073193) is 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc5c4B(c4c3ccc3ccccc43)c3c(ccc4ccccc34)N5c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is CJXSMIABTYGKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H52BN3/c1-7-23-53(24-8-1)61-43-62(54-25-9-2-10-26-54)46-67(45-61)82-73-41-39-57-31-19-21-37-69(57)77(73)80-78-70-38-22-20-32-58(70)40-42-74(78)83(68-47-63(55-27-11-3-12-28-55)44-64(48-68)56-29-13-4-14-30-56)76-52-66(51-75(82)79(76)80)65-49-71(59-33-15-5-16-34-59)81-72(50-65)60-35-17-6-18-36-60/h1-52H.

What are the key properties of 12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 1054.12 g/mol, XLogP of 19.14, 9 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-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 169073193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).