14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C42H29BN2O+2 — CID 177435455

About 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 177435455) has the molecular formula C42H29BN2O+2 and a molecular weight of 588.52 g/mol. Its IUPAC name is 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 177435455
• Molecular Formula: C42H29BN2O+2
• Molecular Weight: 588.52 g/mol
• Exact Mass: 588.24
• IUPAC Name: 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc([N+]2(c3ccccc3)c3cccc4c3B3c5c(cccc5[N+](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc1
• InChI: InChI=1S/C42H29BN2O/c1-5-16-30(17-6-1)44(31-18-7-2-8-19-31)34-24-13-25-35-40(34)43-41-36(44)26-14-28-38(41)46-39-29-15-27-37(42(39)43)45(35,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-29H/q+2
• InChIKey: RGUUZCBXMPDJAU-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 177435455) is 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc([N+]2(c3ccccc3)c3cccc4c3B3c5c(cccc5[N+](c5ccccc5)(c5ccccc5)c5cccc2c53)O4)cc1.

What is the InChIKey of 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is RGUUZCBXMPDJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2O/c1-5-16-30(17-6-1)44(31-18-7-2-8-19-31)34-24-13-25-35-40(34)43-41-36(44)26-14-28-38(41)46-39-29-15-27-37(42(39)43)45(35,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-29H/q+2.

What are the key properties of 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 588.52 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14,22,22-tetraphenyl-8-oxa-14,22-diazonia-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 177435455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).