12,18-diphenyl-15-quinazolin-2-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

C46H29BN4 — CID 169072963

About 12,18-diphenyl-15-quinazolin-2-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-diphenyl-15-quinazolin-2-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 169072963) has the molecular formula C46H29BN4 and a molecular weight of 648.58 g/mol. Its IUPAC name is 12,18-diphenyl-15-quinazolin-2-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-diphenyl-15-quinazolin-2-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: 169072963
• Molecular Formula: C46H29BN4
• Molecular Weight: 648.58 g/mol
• Exact Mass: 648.25
• IUPAC Name: 12,18-diphenyl-15-quinazolin-2-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(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccccc4)c4cc(-c5ncc6ccccc6n5)cc2c43)cc1
• InChI: InChI=1S/C46H29BN4/c1-3-18-36(19-4-1)50-41-25-32-15-9-7-13-30(32)23-38(41)47-39-24-31-14-8-10-16-33(31)26-42(39)51(37-20-5-2-6-21-37)44-28-35(27-43(50)45(44)47)46-48-29-34-17-11-12-22-40(34)49-46/h1-29H
• InChIKey: XEBCKUIYURFVCB-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-quinazolin-2-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-diphenyl-15-quinazolin-2-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 169072963) is 12,18-diphenyl-15-quinazolin-2-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-diphenyl-15-quinazolin-2-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-diphenyl-15-quinazolin-2-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(N2c3cc4ccccc4cc3B3c4cc5ccccc5cc4N(c4ccccc4)c4cc(-c5ncc6ccccc6n5)cc2c43)cc1.

What is the InChIKey of 12,18-diphenyl-15-quinazolin-2-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 XEBCKUIYURFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN4/c1-3-18-36(19-4-1)50-41-25-32-15-9-7-13-30(32)23-38(41)47-39-24-31-14-8-10-16-33(31)26-42(39)51(37-20-5-2-6-21-37)44-28-35(27-43(50)45(44)47)46-48-29-34-17-11-12-22-40(34)49-46/h1-29H.

What are the key properties of 12,18-diphenyl-15-quinazolin-2-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-diphenyl-15-quinazolin-2-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 648.58 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-diphenyl-15-quinazolin-2-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 169072963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).