5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C66H81BN2S — CID 164931364

About 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 164931364) has the molecular formula C66H81BN2S and a molecular weight of 945.27 g/mol. Its IUPAC name is 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 164931364
• Molecular Formula: C66H81BN2S
• Molecular Weight: 945.27 g/mol
• Exact Mass: 944.62
• IUPAC Name: 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C66H81BN2S/c1-38-29-53-56-54(30-38)69(51-35-47-43(31-39(51)2)60(5,6)23-26-64(47,13)14)52-36-48-46(63(11,12)25-27-65(48,15)16)34-50(52)67(56)58-57(41-33-45-49(37-55(41)70-58)66(17,18)28-24-62(45,9)10)68(53)40-19-20-42-44(32-40)61(7,8)22-21-59(42,3)4/h19-20,29-37H,21-28H2,1-18H3
• InChIKey: PFTYKOJEGAZZFC-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.27
LogP ≤ 5	17.00
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 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 164931364) is 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is PFTYKOJEGAZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H81BN2S/c1-38-29-53-56-54(30-38)69(51-35-47-43(31-39(51)2)60(5,6)23-26-64(47,13)14)52-36-48-46(63(11,12)25-27-65(48,15)16)34-50(52)67(56)58-57(41-33-45-49(37-55(41)70-58)66(17,18)28-24-62(45,9)10)68(53)40-19-20-42-44(32-40)61(7,8)22-21-59(42,3)4/h19-20,29-37H,21-28H2,1-18H3.

What are the key properties of 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 945.27 g/mol, XLogP of 17.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,15,23,23,26,26-nonamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 164931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).