4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene

C68H57BN2S — CID 174133577

About 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene

4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene (PubChem CID 174133577) has the molecular formula C68H57BN2S and a molecular weight of 945.10 g/mol. Its IUPAC name is 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene.

Molecular Properties

• Compound Name: 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene
• PubChem CID: 174133577
• Molecular Formula: C68H57BN2S
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.43
• IUPAC Name: 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene
• SMILES: c1ccc(-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6ccc(C78CC9CC(CC(C9)C7)C8)cc6c6cc(C78CC9CC(CC(C9)C7)C8)cc4c65)-c4cc5c(cc43)sc3ccccc35)cc2)cc1
• InChI: InChI=1S/C68H57BN2S/c1-3-9-46(10-4-1)48-15-18-52(19-16-48)71-61-33-64-56(53-13-7-8-14-63(53)72-64)32-55(61)57-27-49(47-11-5-2-6-12-47)28-62-65(57)69(71)59-31-51(68-37-43-24-44(38-68)26-45(25-43)39-68)30-58-54-29-50(17-20-60(54)70(62)66(58)59)67-34-40-21-41(35-67)23-42(22-40)36-67/h1-20,27-33,40-45H,21-26,34-39H2
• InChIKey: GNPXVXYFSKKQNG-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	16.66
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 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene?

The IUPAC name of 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene (CID 174133577) is 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene.

What is the SMILES notation for 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene?

The canonical SMILES for 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene is c1ccc(-c2ccc(N3B4c5c(cc(-c6ccccc6)cc5-n5c6ccc(C78CC9CC(CC(C9)C7)C8)cc6c6cc(C78CC9CC(CC(C9)C7)C8)cc4c65)-c4cc5c(cc43)sc3ccccc35)cc2)cc1.

What is the InChIKey of 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene?

The InChIKey is GNPXVXYFSKKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2S/c1-3-9-46(10-4-1)48-15-18-52(19-16-48)71-61-33-64-56(53-13-7-8-14-63(53)72-64)32-55(61)57-27-49(47-11-5-2-6-12-47)28-62-65(57)69(71)59-31-51(68-37-43-24-44(38-68)26-45(25-43)39-68)30-58-54-29-50(17-20-60(54)70(62)66(58)59)67-34-40-21-41(35-67)23-42(22-40)36-67/h1-20,27-33,40-45H,21-26,34-39H2.

What are the key properties of 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene?

4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene has a molecular weight of 945.10 g/mol, XLogP of 16.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-bis(1-adamantyl)-16-phenyl-32-(4-phenylphenyl)-28-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.021,29.022,27.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 174133577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).