5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene

C59H98N2 — CID 87959844

About 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene

5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene (PubChem CID 87959844) has the molecular formula C59H98N2 and a molecular weight of 835.45 g/mol. Its IUPAC name is 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene.

Molecular Properties

• Compound Name: 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
• PubChem CID: 87959844
• Molecular Formula: C59H98N2
• Molecular Weight: 835.45 g/mol
• Exact Mass: 834.77
• IUPAC Name: 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
• SMILES: CCCCCCc1cc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCCC)c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)cc(CCCCCC)c1CCCCCC
• InChI: InChI=1S/C59H98N2/c1-9-17-25-33-38-51-46-55(47-52(39-34-26-18-10-2)57(51)42-35-27-19-11-3)59(58(43-32-24-16-8)53(48-61-60)40-30-22-14-6)54-44-49(36-28-20-12-4)56(41-31-23-15-7)50(45-54)37-29-21-13-5/h44-47H,9-43H2,1-8H3
• InChIKey: TXQTYDWZWDYQFG-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 36.40 Ų
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.45
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene?

The IUPAC name of 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene (CID 87959844) is 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene.

What is the SMILES notation for 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene?

The canonical SMILES for 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene is CCCCCCc1cc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCCC)c2cc(CCCCC)c(CCCCC)c(CCCCC)c2)cc(CCCCCC)c1CCCCCC.

What is the InChIKey of 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene?

The InChIKey is TXQTYDWZWDYQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H98N2/c1-9-17-25-33-38-51-46-55(47-52(39-34-26-18-10-2)57(51)42-35-27-19-11-3)59(58(43-32-24-16-8)53(48-61-60)40-30-22-14-6)54-44-49(36-28-20-12-4)56(41-31-23-15-7)50(45-54)37-29-21-13-5/h44-47H,9-43H2,1-8H3.

What are the key properties of 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene?

5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene has a molecular weight of 835.45 g/mol, XLogP of 19.04, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene is sourced from PubChem (CID 87959844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).