4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid

C58H46N2O12 — CID 138722739

About 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid

4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 138722739) has the molecular formula C58H46N2O12 and a molecular weight of 963.01 g/mol. Its IUPAC name is 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
• PubChem CID: 138722739
• Molecular Formula: C58H46N2O12
• Molecular Weight: 963.01 g/mol
• Exact Mass: 962.31
• IUPAC Name: 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid
• SMILES: CN(C)c1c(C(=O)O)cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)cccc12
• InChI: InChI=1S/C58H46N2O12/c1-60(2)52-43-30-18-29-42(51(43)59-31-44(52)53(61)62)45-46(54(63)68-32-37-19-8-3-9-20-37)48(56(65)70-34-39-23-12-5-13-24-39)50(58(67)72-36-41-27-16-7-17-28-41)49(57(66)71-35-40-25-14-6-15-26-40)47(45)55(64)69-33-38-21-10-4-11-22-38/h3-31H,32-36H2,1-2H3,(H,61,62)
• InChIKey: CULKPDCZTHXSLV-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 184.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.01
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The IUPAC name of 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid (CID 138722739) is 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The canonical SMILES for 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid is CN(C)c1c(C(=O)O)cnc2c(-c3c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c(C(=O)OCc4ccccc4)c3C(=O)OCc3ccccc3)cccc12.

What is the InChIKey of 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

The InChIKey is CULKPDCZTHXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2O12/c1-60(2)52-43-30-18-29-42(51(43)59-31-44(52)53(61)62)45-46(54(63)68-32-37-19-8-3-9-20-37)48(56(65)70-34-39-23-12-5-13-24-39)50(58(67)72-36-41-27-16-7-17-28-41)49(57(66)71-35-40-25-14-6-15-26-40)47(45)55(64)69-33-38-21-10-4-11-22-38/h3-31H,32-36H2,1-2H3,(H,61,62).

What are the key properties of 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid?

4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 963.01 g/mol, XLogP of 10.45, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-8-[2,3,4,5,6-pentakis(phenylmethoxycarbonyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 138722739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).