12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C76H93BN2O — CID 169284081

About 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 169284081) has the molecular formula C76H93BN2O and a molecular weight of 1061.40 g/mol. Its IUPAC name is 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 169284081
• Molecular Formula: C76H93BN2O
• Molecular Weight: 1061.40 g/mol
• Exact Mass: 1060.74
• IUPAC Name: 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: Cc1cc2c3c(c1)N(c1c(-c4ccc(C(C)(C)C)cc4)cc4c(c1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1c(oc3cc5c(cc13)C(C)(C)CCC5(C)C)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C76H93BN2O/c1-44-36-60-65-61(37-44)79(66-45(2)63-57(75(18,19)34-35-76(63,20)21)39-49(66)46-22-24-47(25-23-46)68(3,4)5)59-42-55-54(72(12,13)31-32-73(55,14)15)41-58(59)77(65)64-50-40-53-56(74(16,17)33-30-71(53,10)11)43-62(50)80-67(64)78(60)48-26-27-51-52(38-48)70(8,9)29-28-69(51,6)7/h22-27,36-43H,28-35H2,1-21H3
• InChIKey: HXYZRBROWQEODJ-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.40
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 169284081) is 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is Cc1cc2c3c(c1)N(c1c(-c4ccc(C(C)(C)C)cc4)cc4c(c1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1c(oc3cc5c(cc13)C(C)(C)CCC5(C)C)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is HXYZRBROWQEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H93BN2O/c1-44-36-60-65-61(37-44)79(66-45(2)63-57(75(18,19)34-35-76(63,20)21)39-49(66)46-22-24-47(25-23-46)68(3,4)5)59-42-55-54(72(12,13)31-32-73(55,14)15)41-58(59)77(65)64-50-40-53-56(74(16,17)33-30-71(53,10)11)43-62(50)80-67(64)78(60)48-26-27-51-52(38-48)70(8,9)29-28-69(51,6)7/h22-27,36-43H,28-35H2,1-21H3.

What are the key properties of 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 1061.40 g/mol, XLogP of 19.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-tert-butylphenyl)-1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,15,24,24,27,27-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 169284081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).