8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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

C69H54BN — CID 156738651

About 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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

8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 156738651) has the molecular formula C69H54BN and a molecular weight of 908.01 g/mol. Its IUPAC name is 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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: 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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: 156738651
• Molecular Formula: C69H54BN
• Molecular Weight: 908.01 g/mol
• Exact Mass: 907.43
• IUPAC Name: 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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: Cc1ccc(-c2cc3c4c(c2)C(C)(C)c2cc(-c5c(C)cc(C)cc5C)cc5c6cc(-c7ccc(C)cc7C)cc(c6n-4c25)B3c2c(-c3cc#ccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C69H54BN/c1-41-24-27-48(28-25-41)52-37-61-68-63(39-52)70(65-56(49-20-14-10-15-21-49)33-51(47-18-12-9-13-19-47)34-57(65)50-22-16-11-17-23-50)62-40-53(55-29-26-42(2)30-44(55)4)35-59-58-36-54(64-45(5)31-43(3)32-46(64)6)38-60(69(61,7)8)66(58)71(68)67(59)62/h9-10,12-16,18-40H,1-8H3
• InChIKey: LEGXEYCBCFEQAU-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.01
LogP ≤ 5	15.71
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 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 156738651) is 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 Cc1ccc(-c2cc3c4c(c2)C(C)(C)c2cc(-c5c(C)cc(C)cc5C)cc5c6cc(-c7ccc(C)cc7C)cc(c6n-4c25)B3c2c(-c3cc#ccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.

What is the InChIKey of 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 LEGXEYCBCFEQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54BN/c1-41-24-27-48(28-25-41)52-37-61-68-63(39-52)70(65-56(49-20-14-10-15-21-49)33-51(47-18-12-9-13-19-47)34-57(65)50-22-16-11-17-23-50)62-40-53(55-29-26-42(2)30-44(55)4)35-59-58-36-54(64-45(5)31-43(3)32-46(64)6)38-60(69(61,7)8)66(58)71(68)67(59)62/h9-10,12-16,18-40H,1-8H3.

What are the key properties of 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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?

8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 908.01 g/mol, XLogP of 15.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylphenyl)-5-(2,4-dimethylphenyl)-14,14-dimethyl-11-(4-methylphenyl)-17-(2,4,6-trimethylphenyl)-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 156738651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).