5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C79H83BN2 — CID 167390976

About 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167390976) has the molecular formula C79H83BN2 and a molecular weight of 1071.36 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167390976
• Molecular Formula: C79H83BN2
• Molecular Weight: 1071.36 g/mol
• Exact Mass: 1070.66
• IUPAC Name: 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1cccc(-c4ccccc4)c1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C79H83BN2/c1-51(2)55-44-71-73-72(45-55)82(68-37-33-58(78(11,12)56-29-20-16-21-30-56)46-61(68)54-28-24-27-53(43-54)52-25-18-15-19-26-52)69-38-34-59(79(13,14)57-31-22-17-23-32-57)47-66(69)80(73)67-49-64-65(77(9,10)42-41-76(64,7)8)50-70(67)81(71)60-35-36-62-63(48-60)75(5,6)40-39-74(62,3)4/h15-38,43-51H,39-42H2,1-14H3
• InChIKey: JMVAKHFGNRUKTP-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.36
LogP ≤ 5	19.58
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 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167390976) is 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)c4ccccc4)cc1-c1cccc(-c4ccccc4)c1)c1ccc(C(C)(C)c4ccccc4)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is JMVAKHFGNRUKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H83BN2/c1-51(2)55-44-71-73-72(45-55)82(68-37-33-58(78(11,12)56-29-20-16-21-30-56)46-61(68)54-28-24-27-53(43-54)52-25-18-15-19-26-52)69-38-34-59(79(13,14)57-31-22-17-23-32-57)47-66(69)80(73)67-49-64-65(77(9,10)42-41-76(64,7)8)50-70(67)81(71)60-35-36-62-63(48-60)75(5,6)40-39-74(62,3)4/h15-38,43-51H,39-42H2,1-14H3.

What are the key properties of 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 1071.36 g/mol, XLogP of 19.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-18-[2-(3-phenylphenyl)-4-(2-phenylpropan-2-yl)phenyl]-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167390976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).