15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C72H85BN2O — CID 167372579

About 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167372579) has the molecular formula C72H85BN2O and a molecular weight of 1005.30 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167372579
• Molecular Formula: C72H85BN2O
• Molecular Weight: 1005.30 g/mol
• Exact Mass: 1004.68
• IUPAC Name: 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C72H85BN2O/c1-42-20-19-21-43(2)61(42)44-34-58-62-59(35-44)75(46-23-25-49-51(37-46)68(9,10)29-27-66(49,5)6)63-47-38-52-55(72(17,18)33-30-69(52,11)12)41-60(47)76-64(63)73(62)56-39-53-54(71(15,16)32-31-70(53,13)14)40-57(56)74(58)45-22-24-48-50(36-45)67(7,8)28-26-65(48,3)4/h19-25,34-41H,26-33H2,1-18H3
• InChIKey: NFAOCRBIQIYAGG-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.30
LogP ≤ 5	18.20
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 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167372579) is 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is NFAOCRBIQIYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H85BN2O/c1-42-20-19-21-43(2)61(42)44-34-58-62-59(35-44)75(46-23-25-49-51(37-46)68(9,10)29-27-66(49,5)6)63-47-38-52-55(72(17,18)33-30-69(52,11)12)41-60(47)76-64(63)73(62)56-39-53-54(71(15,16)32-31-70(53,13)14)40-57(56)74(58)45-22-24-48-50(36-45)67(7,8)28-26-65(48,3)4/h19-25,34-41H,26-33H2,1-18H3.

What are the key properties of 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1005.30 g/mol, XLogP of 18.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).