21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C44H43NO2 — CID 171403187

About 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 171403187) has the molecular formula C44H43NO2 and a molecular weight of 617.83 g/mol. Its IUPAC name is 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 171403187
• Molecular Formula: C44H43NO2
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.33
• IUPAC Name: 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(CCCCCC)cc1)(c1ccc(OC)cc1)C=C3
• InChI: InChI=1S/C44H43NO2/c1-6-9-10-11-14-30-17-19-31(20-18-30)44(32-21-24-34(46-5)25-22-32)28-27-38-41-40(35-15-12-13-16-36(35)42(38)47-44)37-26-23-33(45-4)29-39(37)43(41,7-2)8-3/h12-13,15-29H,6-11,14H2,1-3,5H3
• InChIKey: WTFFUDBCSPMXGV-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 22.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	11.96
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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 171403187) is 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(CCCCCC)cc1)(c1ccc(OC)cc1)C=C3.

What is the InChIKey of 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is WTFFUDBCSPMXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NO2/c1-6-9-10-11-14-30-17-19-31(20-18-30)44(32-21-24-34(46-5)25-22-32)28-27-38-41-40(35-15-12-13-16-36(35)42(38)47-44)37-26-23-33(45-4)29-39(37)43(41,7-2)8-3/h12-13,15-29H,6-11,14H2,1-3,5H3.

What are the key properties of 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 617.83 g/mol, XLogP of 11.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171403187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).