16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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

C68H53BN2S — CID 174142173

About 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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

16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 174142173) has the molecular formula C68H53BN2S and a molecular weight of 941.07 g/mol. Its IUPAC name is 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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: 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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: 174142173
• Molecular Formula: C68H53BN2S
• Molecular Weight: 941.07 g/mol
• Exact Mass: 940.40
• IUPAC Name: 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10C[C@@H](C7)C%109C8)cc4c65)-c4cc5c(cc43)sc3ccccc35)cc2)cc1
• InChI: InChI=1S/C68H53BN2S/c1-3-9-38(10-4-1)40-15-18-50(19-16-40)71-59-31-62-54(51-13-7-8-14-61(51)72-62)30-53(59)55-21-41(39-11-5-2-6-12-39)22-60-63(55)69(71)57-29-43(66-34-48-25-45-26-49(35-66)68(45,48)37-66)28-56-52-27-42(17-20-58(52)70(60)64(56)57)65-32-46-23-44-24-47(33-65)67(44,46)36-65/h1-22,27-31,44-49H,23-26,32-37H2/t44?,45?,46?,47?,48-,49?,65?,66?,67?,68?/m0/s1
• InChIKey: DJOZPNFOGYRXNJ-DQLQNUCDSA-N
• XLogP: 15.88
• 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	941.07
LogP ≤ 5	15.88
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 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 174142173) is 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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%10CC(C7)C%109C8)cc6c6cc(C78CC9CC%10C[C@@H](C7)C%109C8)cc4c65)-c4cc5c(cc43)sc3ccccc35)cc2)cc1.

What is the InChIKey of 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 DJOZPNFOGYRXNJ-DQLQNUCDSA-N. The full InChI is InChI=1S/C68H53BN2S/c1-3-9-38(10-4-1)40-15-18-50(19-16-40)71-59-31-62-54(51-13-7-8-14-61(51)72-62)30-53(59)55-21-41(39-11-5-2-6-12-39)22-60-63(55)69(71)57-29-43(66-34-48-25-45-26-49(35-66)68(45,48)37-66)28-56-52-27-42(17-20-58(52)70(60)64(56)57)65-32-46-23-44-24-47(33-65)67(44,46)36-65/h1-22,27-31,44-49H,23-26,32-37H2/t44?,45?,46?,47?,48-,49?,65?,66?,67?,68?/m0/s1.

What are the key properties of 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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?

16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 941.07 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-32-(4-phenylphenyl)-9-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-4-[(7S)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-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 174142173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).