14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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

C56H34B2N2O2 — CID 145400725

About 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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 145400725) has the molecular formula C56H34B2N2O2 and a molecular weight of 788.52 g/mol. Its IUPAC name is 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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: 145400725
• Molecular Formula: C56H34B2N2O2
• Molecular Weight: 788.52 g/mol
• Exact Mass: 788.28
• IUPAC Name: 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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(N2c3cccc4c3B3c5c(cc(-c6ccc(-c7cc8c9c(c7)Oc7cccc%10c7B9c7c(cccc7N%10c7ccccc7)C8)cc6)cc5Oc5cccc2c53)C4)cc1
• InChI: InChI=1S/C56H34B2N2O2/c1-3-13-41(14-4-1)59-43-17-7-11-35-27-39-29-37(31-49-53(39)57(51(35)43)55-45(59)19-9-21-47(55)61-49)33-23-25-34(26-24-33)38-30-40-28-36-12-8-18-44-52(36)58-54(40)50(32-38)62-48-22-10-20-46(56(48)58)60(44)42-15-5-2-6-16-42/h1-26,29-32H,27-28H2
• InChIKey: PNQMNBVYVDSDDF-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.52
LogP ≤ 5	9.64
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 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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 145400725) is 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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(N2c3cccc4c3B3c5c(cc(-c6ccc(-c7cc8c9c(c7)Oc7cccc%10c7B9c7c(cccc7N%10c7ccccc7)C8)cc6)cc5Oc5cccc2c53)C4)cc1.

What is the InChIKey of 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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 PNQMNBVYVDSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34B2N2O2/c1-3-13-41(14-4-1)59-43-17-7-11-35-27-39-29-37(31-49-53(39)57(51(35)43)55-45(59)19-9-21-47(55)61-49)33-23-25-34(26-24-33)38-30-40-28-36-12-8-18-44-52(36)58-54(40)50(32-38)62-48-22-10-20-46(56(48)58)60(44)42-15-5-2-6-16-42/h1-26,29-32H,27-28H2.

What are the key properties of 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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 788.52 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-5-[4-(14-phenyl-8-oxa-14-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-8-oxa-14-aza-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 145400725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).