18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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

C70H81BN2 — CID 167394513

About 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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

18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 167394513) has the molecular formula C70H81BN2 and a molecular weight of 961.24 g/mol. Its IUPAC name is 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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: 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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: 167394513
• Molecular Formula: C70H81BN2
• Molecular Weight: 961.24 g/mol
• Exact Mass: 960.65
• IUPAC Name: 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C70H81BN2/c1-44-36-61-63-62(37-44)73(58-31-27-48(65(5,6)7)39-51(58)45-22-21-25-47(38-45)64(2,3)4)59-40-49(70(16,17)46-23-19-18-20-24-46)26-30-56(59)71(63)57-42-54-55(69(14,15)35-34-68(54,12)13)43-60(57)72(61)50-28-29-52-53(41-50)67(10,11)33-32-66(52,8)9/h18-31,36-43H,32-35H2,1-17H3
• InChIKey: DQNSPBPDGFHNDW-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.24
LogP ≤ 5	17.36
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 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 167394513) is 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)c4ccccc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 DQNSPBPDGFHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81BN2/c1-44-36-61-63-62(37-44)73(58-31-27-48(65(5,6)7)39-51(58)45-22-21-25-47(38-45)64(2,3)4)59-40-49(70(16,17)46-23-19-18-20-24-46)26-30-56(59)71(63)57-42-54-55(69(14,15)35-34-68(54,12)13)43-60(57)72(61)50-28-29-52-53(41-50)67(10,11)33-32-66(52,8)9/h18-31,36-43H,32-35H2,1-17H3.

What are the key properties of 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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?

18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 961.24 g/mol, XLogP of 17.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-tert-butyl-2-(3-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-21-(2-phenylpropan-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 167394513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).