12,18-diphenyl-15-(4-phenylphenyl)-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

C50H33BN2 — CID 170670094

About 12,18-diphenyl-15-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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 170670094) has the molecular formula C50H33BN2 and a molecular weight of 672.64 g/mol. Its IUPAC name is 12,18-diphenyl-15-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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: 170670094
• Molecular Formula: C50H33BN2
• Molecular Weight: 672.64 g/mol
• Exact Mass: 672.27
• IUPAC Name: 12,18-diphenyl-15-(4-phenylphenyl)-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(-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccc6ccccc6c3B5c3c(ccc5ccccc35)N4c3ccccc3)cc2)cc1
• InChI: InChI=1S/C50H33BN2/c1-4-14-34(15-5-1)35-24-26-36(27-25-35)39-32-46-50-47(33-39)53(41-20-8-3-9-21-41)45-31-29-38-17-11-13-23-43(38)49(45)51(50)48-42-22-12-10-16-37(42)28-30-44(48)52(46)40-18-6-2-7-19-40/h1-33H
• InChIKey: VPMQMMBCSNOVME-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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 170670094) is 12,18-diphenyl-15-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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(-c2ccc(-c3cc4c5c(c3)N(c3ccccc3)c3ccc6ccccc6c3B5c3c(ccc5ccccc35)N4c3ccccc3)cc2)cc1.

What is the InChIKey of 12,18-diphenyl-15-(4-phenylphenyl)-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 VPMQMMBCSNOVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33BN2/c1-4-14-34(15-5-1)35-24-26-36(27-25-35)39-32-46-50-47(33-39)53(41-20-8-3-9-21-41)45-31-29-38-17-11-13-23-43(38)49(45)51(50)48-42-22-12-10-16-37(42)28-30-44(48)52(46)40-18-6-2-7-19-40/h1-33H.

What are the key properties of 12,18-diphenyl-15-(4-phenylphenyl)-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-diphenyl-15-(4-phenylphenyl)-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 672.64 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-diphenyl-15-(4-phenylphenyl)-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 170670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).