11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C51H33BN2 — CID 166011614

About 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 166011614) has the molecular formula C51H33BN2 and a molecular weight of 684.65 g/mol. Its IUPAC name is 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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: 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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: 166011614
• Molecular Formula: C51H33BN2
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.27
• IUPAC Name: 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5cccc6c5C5c7ccccc7C7c8ccccc8C675)cc2c43)cc1
• InChI: InChI=1S/C51H33BN2/c1-3-16-33(17-4-1)53-43-28-13-11-26-41(43)52-42-27-12-14-29-44(42)54(34-18-5-2-6-19-34)46-31-32(30-45(53)50(46)52)35-23-15-25-40-47(35)49-37-21-8-7-20-36(37)48-38-22-9-10-24-39(38)51(40,48)49/h1-31,48-49H
• InChIKey: OUJZYOYNFLSIAP-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	10.33
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 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 166011614) is 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5cccc6c5C5c7ccccc7C7c8ccccc8C675)cc2c43)cc1.

What is the InChIKey of 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 OUJZYOYNFLSIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN2/c1-3-16-33(17-4-1)53-43-28-13-11-26-41(43)52-42-27-12-14-29-44(42)54(34-18-5-2-6-19-34)46-31-32(30-45(53)50(46)52)35-23-15-25-40-47(35)49-37-21-8-7-20-36(37)48-38-22-9-10-24-39(38)51(40,48)49/h1-31,48-49H.

What are the key properties of 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 684.65 g/mol, XLogP of 10.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-hexacyclo[13.6.0.01,8.02,7.09,14.016,21]henicosa-2,4,6,9,11,13,16,18,20-nonaenyl)-8,14-diphenyl-8,14-diaza-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 166011614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).