14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C81H56BN — CID 156738628

About 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 156738628) has the molecular formula C81H56BN and a molecular weight of 1054.16 g/mol. Its IUPAC name is 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 156738628
• Molecular Formula: C81H56BN
• Molecular Weight: 1054.16 g/mol
• Exact Mass: 1053.45
• IUPAC Name: 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccccc4)cc3)cc3c2-n2c4c(cc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc(-c6ccccc6)cc5)cc1c42)B3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C81H56BN/c1-81(2)73-49-66(60-39-33-57(34-40-60)53-21-9-3-10-22-53)47-71-72-48-67(61-41-35-58(36-42-61)54-23-11-4-12-24-54)51-75-79(72)83(78(71)73)80-74(81)50-68(62-43-37-59(38-44-62)55-25-13-5-14-26-55)52-76(80)82(75)77-69(63-29-17-7-18-30-63)45-65(56-27-15-6-16-28-56)46-70(77)64-31-19-8-20-32-64/h3-52H,1-2H3
• InChIKey: GCCBGCUZPRHKTG-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.16
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 156738628) is 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2cc(-c3ccc(-c4ccccc4)cc3)cc3c2-n2c4c(cc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc(-c6ccccc6)cc5)cc1c42)B3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is GCCBGCUZPRHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H56BN/c1-81(2)73-49-66(60-39-33-57(34-40-60)53-21-9-3-10-22-53)47-71-72-48-67(61-41-35-58(36-42-61)54-23-11-4-12-24-54)51-75-79(72)83(78(71)73)80-74(81)50-68(62-43-37-59(38-44-62)55-25-13-5-14-26-55)52-76(80)82(75)77-69(63-29-17-7-18-30-63)45-65(56-27-15-6-16-28-56)46-70(77)64-31-19-8-20-32-64/h3-52H,1-2H3.

What are the key properties of 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1054.16 g/mol, XLogP of 19.26, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).