12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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

C71H85BN2O — CID 167383914

About 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 167383914) has the molecular formula C71H85BN2O and a molecular weight of 993.29 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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: 167383914
• Molecular Formula: C71H85BN2O
• Molecular Weight: 993.29 g/mol
• Exact Mass: 992.68
• IUPAC Name: 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C71H85BN2O/c1-42-34-58-62-59(35-42)74(56-27-24-45(65(5,6)7)36-47(56)43-20-22-44(23-21-43)64(2,3)4)57-40-53-52(69(14,15)31-32-70(53,16)17)39-55(57)72(62)61-48-38-51-54(71(18,19)33-30-68(51,12)13)41-60(48)75-63(61)73(58)46-25-26-49-50(37-46)67(10,11)29-28-66(49,8)9/h20-27,34-41H,28-33H2,1-19H3
• InChIKey: ZRCNXLAPJOBDRY-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.29
LogP ≤ 5	18.13
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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 167383914) is 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 ZRCNXLAPJOBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H85BN2O/c1-42-34-58-62-59(35-42)74(56-27-24-45(65(5,6)7)36-47(56)43-20-22-44(23-21-43)64(2,3)4)57-40-53-52(69(14,15)31-32-70(53,16)17)39-55(57)72(62)61-48-38-51-54(71(18,19)33-30-68(51,12)13)41-60(48)75-63(61)73(58)46-25-26-49-50(37-46)67(10,11)29-28-66(49,8)9/h20-27,34-41H,28-33H2,1-19H3.

What are the key properties of 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 993.29 g/mol, XLogP of 18.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-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 167383914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).