36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene

C66H59BN2 — CID 174114105

About 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene

36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene (PubChem CID 174114105) has the molecular formula C66H59BN2 and a molecular weight of 891.02 g/mol. Its IUPAC name is 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene.

Molecular Properties

• Compound Name: 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene
• PubChem CID: 174114105
• Molecular Formula: C66H59BN2
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.48
• IUPAC Name: 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene
• SMILES: CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5ccc6ccccc6c5c5c(C(c6ccccc6)c6ccccc6)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C66H59BN2/c1-5-7-11-21-43-31-35-48(36-32-43)69-60-42-51-50-29-19-20-30-55(50)66(3,4)56(51)41-52(60)53-40-54(61(46-24-13-9-14-25-46)47-26-15-10-16-27-47)63-62-49-28-18-17-23-45(49)34-38-59(62)68-58-37-33-44(22-12-8-6-2)39-57(58)67(69)64(53)65(63)68/h9-10,13-20,23-42,61H,5-8,11-12,21-22H2,1-4H3
• InChIKey: IOYVKOGDVPYKLB-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene?

The IUPAC name of 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene (CID 174114105) is 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene.

What is the SMILES notation for 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene?

The canonical SMILES for 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene is CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5ccc6ccccc6c5c5c(C(c6ccccc6)c6ccccc6)cc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene?

The InChIKey is IOYVKOGDVPYKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2/c1-5-7-11-21-43-31-35-48(36-32-43)69-60-42-51-50-29-19-20-30-55(50)66(3,4)56(51)41-52(60)53-40-54(61(46-24-13-9-14-25-46)47-26-15-10-16-27-47)63-62-49-28-18-17-23-45(49)34-38-59(62)68-58-37-33-44(22-12-8-6-2)39-57(58)67(69)64(53)65(63)68/h9-10,13-20,23-42,61H,5-8,11-12,21-22H2,1-4H3.

What are the key properties of 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene?

36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene has a molecular weight of 891.02 g/mol, XLogP of 16.13, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 36-benzhydryl-30,30-dimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.03,8.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2(11),3,5,7,9,13(18),14,16,21,23(31),24,26,28,32,34,37-heptadecaene is sourced from PubChem (CID 174114105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).