4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene

C63H53BN2O — CID 174142121

About 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene

4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene (PubChem CID 174142121) has the molecular formula C63H53BN2O and a molecular weight of 864.94 g/mol. Its IUPAC name is 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene
• PubChem CID: 174142121
• Molecular Formula: C63H53BN2O
• Molecular Weight: 864.94 g/mol
• Exact Mass: 864.43
• IUPAC Name: 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC8C[C@H](C5)C87C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1c-2ccc2c1oc1ccccc12
• InChI: InChI=1S/C63H53BN2O/c1-35-19-51-48-16-17-49-47-9-5-6-10-56(47)67-60(49)59(48)66(46-14-11-40(12-15-46)39-7-3-2-4-8-39)64-53-28-42(61-29-36-21-37(30-61)23-38(22-36)31-61)27-52-50-26-41(13-18-54(50)65(58(52)53)55(20-35)57(51)64)62-32-44-24-43-25-45(33-62)63(43,44)34-62/h2-20,26-28,36-38,43-45H,21-25,29-34H2,1H3/t36?,37?,38?,43?,44-,45?,61?,62?,63?/m1/s1
• InChIKey: RGPQTEUDQPHITK-UGZBOFCUSA-N
• XLogP: 14.44
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.94
LogP ≤ 5	14.44
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-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene?

The IUPAC name of 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene (CID 174142121) is 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene.

What is the SMILES notation for 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene?

The canonical SMILES for 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene is Cc1cc2c3c(c1)-n1c4ccc(C56CC7CC8C[C@H](C5)C87C6)cc4c4cc(C56CC7CC(CC(C7)C5)C6)cc(c41)B3N(c1ccc(-c3ccccc3)cc1)c1c-2ccc2c1oc1ccccc12.

What is the InChIKey of 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene?

The InChIKey is RGPQTEUDQPHITK-UGZBOFCUSA-N. The full InChI is InChI=1S/C63H53BN2O/c1-35-19-51-48-16-17-49-47-9-5-6-10-56(47)67-60(49)59(48)66(46-14-11-40(12-15-46)39-7-3-2-4-8-39)64-53-28-42(61-29-36-21-37(30-61)23-38(22-36)31-61)27-52-50-26-41(13-18-54(50)65(58(52)53)55(20-35)57(51)64)62-32-44-24-43-25-45(33-62)63(43,44)34-62/h2-20,26-28,36-38,43-45H,21-25,29-34H2,1H3/t36?,37?,38?,43?,44-,45?,61?,62?,63?/m1/s1.

What are the key properties of 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene?

4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene has a molecular weight of 864.94 g/mol, XLogP of 14.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-16-methyl-32-(4-phenylphenyl)-9-[(7R)-1-tetracyclo[5.2.1.03,8.05,8]decanyl]-29-oxa-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene is sourced from PubChem (CID 174142121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).