7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene

C43H39BN2 — CID 174014694

About 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene

7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene (PubChem CID 174014694) has the molecular formula C43H39BN2 and a molecular weight of 594.61 g/mol. Its IUPAC name is 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene.

Molecular Properties

• Compound Name: 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
• PubChem CID: 174014694
• Molecular Formula: C43H39BN2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.32
• IUPAC Name: 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
• SMILES: CCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C
• InChI: InChI=1S/C43H39BN2/c1-6-7-8-15-26-24-30-27-17-13-18-29-37-28-16-9-10-19-31(28)43(4,5)41(37)46(39(27)29)44-34-22-14-21-33-40(34)45(36(25-26)38(30)44)35-23-12-11-20-32(35)42(33,2)3/h9-14,16-25H,6-8,15H2,1-5H3
• InChIKey: MYAYJJUPAKGUDZ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	9.74
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'}

Frequently Asked Questions

What is the IUPAC name of 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The IUPAC name of 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene (CID 174014694) is 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene.

What is the SMILES notation for 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The canonical SMILES for 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene is CCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C.

What is the InChIKey of 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The InChIKey is MYAYJJUPAKGUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39BN2/c1-6-7-8-15-26-24-30-27-17-13-18-29-37-28-16-9-10-19-31(28)43(4,5)41(37)46(39(27)29)44-34-22-14-21-33-40(34)45(36(25-26)38(30)44)35-23-12-11-20-32(35)42(33,2)3/h9-14,16-25H,6-8,15H2,1-5H3.

What are the key properties of 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene has a molecular weight of 594.61 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene is sourced from PubChem (CID 174014694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).