18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene

C64H68BN3S — CID 164931107

About 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene

18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 164931107) has the molecular formula C64H68BN3S and a molecular weight of 922.15 g/mol. Its IUPAC name is 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 164931107
• Molecular Formula: C64H68BN3S
• Molecular Weight: 922.15 g/mol
• Exact Mass: 921.52
• IUPAC Name: 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)ccc1N1c2cc(C)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2sc3cc4c(cc3c21)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C64H68BN3S/c1-38-30-53-56-54(31-38)68(51-23-20-40(32-50(51)66-14)39-18-16-15-17-19-39)57-42-34-45-48(64(12,13)29-26-61(45,6)7)37-55(42)69-58(57)65(56)49-35-46-47(63(10,11)28-27-62(46,8)9)36-52(49)67(53)41-21-22-43-44(33-41)60(4,5)25-24-59(43,2)3/h15-23,30-37H,24-29H2,1-13H3
• InChIKey: YKZOSGBIKQTITH-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 10.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.15
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene (CID 164931107) is 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene is [C-]#[N+]c1cc(-c2ccccc2)ccc1N1c2cc(C)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2sc3cc4c(cc3c21)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is YKZOSGBIKQTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68BN3S/c1-38-30-53-56-54(31-38)68(51-23-20-40(32-50(51)66-14)39-18-16-15-17-19-39)57-42-34-45-48(64(12,13)29-26-61(45,6)7)37-55(42)69-58(57)65(56)49-35-46-47(63(10,11)28-27-62(46,8)9)36-52(49)67(53)41-21-22-43-44(33-41)60(4,5)25-24-59(43,2)3/h15-23,30-37H,24-29H2,1-13H3.

What are the key properties of 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene?

18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 922.15 g/mol, XLogP of 16.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-isocyano-4-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(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(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 164931107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).