bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)

C58H60N4O16 — CID 139194967

About bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)

bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide) (PubChem CID 139194967) has the molecular formula C58H60N4O16 and a molecular weight of 1069.13 g/mol. Its IUPAC name is bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide).

Molecular Properties

• Compound Name: bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)
• PubChem CID: 139194967
• Molecular Formula: C58H60N4O16
• Molecular Weight: 1069.13 g/mol
• Exact Mass: 1068.40
• IUPAC Name: bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)
• SMILES: CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
• InChI: InChI=1S/2C23H16O6.4C3H7NO/c2*24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;4*1-4(2)3-5/h2*1-10,24-25H,11H2,(H,26,27)(H,28,29);4*3H,1-2H3
• InChIKey: GUVKMVBCKDRZAY-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 311.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.13
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)?

The IUPAC name of bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide) (CID 139194967) is bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide).

What is the SMILES notation for bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)?

The canonical SMILES for bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.

What is the InChIKey of bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)?

The InChIKey is GUVKMVBCKDRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H16O6.4C3H7NO/c2*24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;4*1-4(2)3-5/h2*1-10,24-25H,11H2,(H,26,27)(H,28,29);4*3H,1-2H3.

What are the key properties of bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide)?

bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide) has a molecular weight of 1069.13 g/mol, XLogP of 7.60, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid);tetrakis(N,N-dimethylformamide) is sourced from PubChem (CID 139194967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).