12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

C41H26BN5 — CID 169072839

About 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 169072839) has the molecular formula C41H26BN5 and a molecular weight of 599.51 g/mol. Its IUPAC name is 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• PubChem CID: 169072839
• Molecular Formula: C41H26BN5
• Molecular Weight: 599.51 g/mol
• Exact Mass: 599.23
• IUPAC Name: 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
• SMILES: c1ccc(N2c3cc(-c4ncncn4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C41H26BN5/c1-3-13-30(14-4-1)46-36-23-29(41-44-25-43-26-45-41)24-37-38(36)42(34-21-19-27-11-7-9-17-32(27)39(34)46)35-22-20-28-12-8-10-18-33(28)40(35)47(37)31-15-5-2-6-16-31/h1-26H
• InChIKey: USKILTLHHGNGNS-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 169072839) is 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]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-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is c1ccc(N2c3cc(-c4ncncn4)cc4c3B(c3ccc5ccccc5c32)c2ccc3ccccc3c2N4c2ccccc2)cc1.

What is the InChIKey of 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is USKILTLHHGNGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BN5/c1-3-13-30(14-4-1)46-36-23-29(41-44-25-43-26-45-41)24-37-38(36)42(34-21-19-27-11-7-9-17-32(27)39(34)46)35-22-20-28-12-8-10-18-33(28)40(35)47(37)31-15-5-2-6-16-31/h1-26H.

What are the key properties of 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 599.51 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-diphenyl-15-(1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 169072839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).