14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H35BN2O — CID 169038257

About 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 169038257) has the molecular formula C54H35BN2O and a molecular weight of 738.70 g/mol. Its IUPAC name is 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 169038257
• Molecular Formula: C54H35BN2O
• Molecular Weight: 738.70 g/mol
• Exact Mass: 738.28
• IUPAC Name: 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4Oc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C54H35BN2O/c1-4-17-36(18-5-1)41-24-16-25-42(37-19-6-2-7-20-37)54(41)57-49-29-14-11-26-45(49)55-46-27-12-15-30-51(46)58-52-35-39(34-50(57)53(52)55)38-31-32-48-44(33-38)43-23-10-13-28-47(43)56(48)40-21-8-3-9-22-40/h1-35H
• InChIKey: VNXXUZKVUYZYOF-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	12.19
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 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169038257) is 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4ccccc4Oc4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc2c43)cc1.

What is the InChIKey of 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is VNXXUZKVUYZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2O/c1-4-17-36(18-5-1)41-24-16-25-42(37-19-6-2-7-20-37)54(41)57-49-29-14-11-26-45(49)55-46-27-12-15-30-51(46)58-52-35-39(34-50(57)53(52)55)38-31-32-48-44(33-38)43-23-10-13-28-47(43)56(48)40-21-8-3-9-22-40/h1-35H.

What are the key properties of 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 738.70 g/mol, XLogP of 12.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169038257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).