5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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

C42H27BN2O — CID 140849562

About 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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

5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 140849562) has the molecular formula C42H27BN2O and a molecular weight of 586.50 g/mol. Its IUPAC name is 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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: 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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: 140849562
• Molecular Formula: C42H27BN2O
• Molecular Weight: 586.50 g/mol
• Exact Mass: 586.22
• IUPAC Name: 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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(-c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1
• InChI: InChI=1S/C42H27BN2O/c1-5-14-28(15-6-1)30-24-36-41-38(26-30)46-39-27-31(29-16-7-2-8-17-29)25-37-42(39)43(41)40-34(44(36)32-18-9-3-10-19-32)22-13-23-35(40)45(37)33-20-11-4-12-21-33/h1-27H
• InChIKey: ICKSZIKXYXYYBC-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 140849562) is 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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(-c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1.

What is the InChIKey of 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 ICKSZIKXYXYYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2O/c1-5-14-28(15-6-1)30-24-36-41-38(26-30)46-39-27-31(29-16-7-2-8-17-29)25-37-42(39)43(41)40-34(44(36)32-18-9-3-10-19-32)22-13-23-35(40)45(37)33-20-11-4-12-21-33/h1-27H.

What are the key properties of 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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?

5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 586.50 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-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 140849562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).