N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide

C48H64N2O2 — CID 102322652

About N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide

N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide (PubChem CID 102322652) has the molecular formula C48H64N2O2 and a molecular weight of 701.05 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide
• PubChem CID: 102322652
• Molecular Formula: C48H64N2O2
• Molecular Weight: 701.05 g/mol
• Exact Mass: 700.50
• IUPAC Name: N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide
• SMILES: CCCCCCc1cc(C#Cc2cc(C(C)C)c(NC=O)c(C(C)C)c2)c(CCCCCC)cc1C#Cc1cc(C(C)C)c(NC=O)c(C(C)C)c1
• InChI: InChI=1S/C48H64N2O2/c1-11-13-15-17-19-39-29-42(24-22-38-27-45(35(7)8)48(50-32-52)46(28-38)36(9)10)40(20-18-16-14-12-2)30-41(39)23-21-37-25-43(33(3)4)47(49-31-51)44(26-37)34(5)6/h25-36H,11-20H2,1-10H3,(H,49,51)(H,50,52)
• InChIKey: LBHMXKBSJOEFQG-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.05
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide?

The IUPAC name of N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide (CID 102322652) is N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide.

What is the SMILES notation for N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide?

The canonical SMILES for N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide is CCCCCCc1cc(C#Cc2cc(C(C)C)c(NC=O)c(C(C)C)c2)c(CCCCCC)cc1C#Cc1cc(C(C)C)c(NC=O)c(C(C)C)c1.

What is the InChIKey of N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide?

The InChIKey is LBHMXKBSJOEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N2O2/c1-11-13-15-17-19-39-29-42(24-22-38-27-45(35(7)8)48(50-32-52)46(28-38)36(9)10)40(20-18-16-14-12-2)30-41(39)23-21-37-25-43(33(3)4)47(49-31-51)44(26-37)34(5)6/h25-36H,11-20H2,1-10H3,(H,49,51)(H,50,52).

What are the key properties of N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide?

N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide has a molecular weight of 701.05 g/mol, XLogP of 12.36, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide is sourced from PubChem (CID 102322652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).