5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene

C61H53BN2 — CID 174114138

About 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene

5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene (PubChem CID 174114138) has the molecular formula C61H53BN2 and a molecular weight of 824.92 g/mol. Its IUPAC name is 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene.

Molecular Properties

• Compound Name: 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene
• PubChem CID: 174114138
• Molecular Formula: C61H53BN2
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.43
• IUPAC Name: 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene
• SMILES: Cc1ccc(N2B3c4cc(C)ccc4-n4c5cc6c(cc5c5c(-c7ccccc7-c7ccccc7)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C61H53BN2/c1-36-22-25-39(26-23-36)64-55-34-43-42-20-14-15-21-48(42)61(7,8)49(43)32-44(55)46-31-45(41-19-13-12-18-40(41)38-16-10-9-11-17-38)56-47-33-50-51(60(5,6)29-28-59(50,3)4)35-54(47)63-53-27-24-37(2)30-52(53)62(64)57(46)58(56)63/h9-27,30-35H,28-29H2,1-8H3
• InChIKey: WGQLZXWBBVBEBA-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene?

The IUPAC name of 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene (CID 174114138) is 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene.

What is the SMILES notation for 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene?

The canonical SMILES for 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene is Cc1ccc(N2B3c4cc(C)ccc4-n4c5cc6c(cc5c5c(-c7ccccc7-c7ccccc7)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene?

The InChIKey is WGQLZXWBBVBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53BN2/c1-36-22-25-39(26-23-36)64-55-34-43-42-20-14-15-21-48(42)61(7,8)49(43)32-44(55)46-31-45(41-19-13-12-18-40(41)38-16-10-9-11-17-38)56-47-33-50-51(60(5,6)29-28-59(50,3)4)35-54(47)63-53-27-24-37(2)30-52(53)62(64)57(46)58(56)63/h9-27,30-35H,28-29H2,1-8H3.

What are the key properties of 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene?

5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene has a molecular weight of 824.92 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene is sourced from PubChem (CID 174114138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).