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

C64H77BN2O — CID 167372240

About 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

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 167372240) has the molecular formula C64H77BN2O and a molecular weight of 901.14 g/mol. Its IUPAC name is 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: 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: 167372240
• Molecular Formula: C64H77BN2O
• Molecular Weight: 901.14 g/mol
• Exact Mass: 900.61
• IUPAC Name: 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: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cccc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C64H77BN2O/c1-57(2)24-26-59(5,6)43-32-38(20-22-41(43)57)66-50-18-17-19-51-54(50)65(49-35-46-47(36-52(49)66)63(13,14)30-29-62(46,11)12)56-55(40-34-45-48(37-53(40)68-56)64(15,16)31-28-61(45,9)10)67(51)39-21-23-42-44(33-39)60(7,8)27-25-58(42,3)4/h17-23,32-37H,24-31H2,1-16H3
• InChIKey: IHJRDIVMWJXDGA-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.14
LogP ≤ 5	15.91
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 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 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 167372240) is 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 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 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 CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cccc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 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 IHJRDIVMWJXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H77BN2O/c1-57(2)24-26-59(5,6)43-32-38(20-22-41(43)57)66-50-18-17-19-51-54(50)65(49-35-46-47(36-52(49)66)63(13,14)30-29-62(46,11)12)56-55(40-34-45-48(37-53(40)68-56)64(15,16)31-28-61(45,9)10)67(51)39-21-23-42-44(33-39)60(7,8)27-25-58(42,3)4/h17-23,32-37H,24-31H2,1-16H3.

What are the key properties of 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?

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 901.14 g/mol, XLogP of 15.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 167372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).