3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid

C₅₀H₄₂Cl₂N₆O₈ — CID 151675818

About 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid

3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid (PubChem CID 151675818) has the molecular formula C₅₀H₄₂Cl₂N₆O₈ and a molecular weight of 925.83 g/mol. Its IUPAC name is 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid
• PubChem CID: 151675818
• Molecular Formula: C₅₀H₄₂Cl₂N₆O₈
• Molecular Weight: 925.83 g/mol
• Exact Mass: 924.24
• IUPAC Name: 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(C(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)c(NC(=O)c3cc4ccccc4c(/N=N/c4c(C)ccc(C(=O)O)c4C(C)C)c3O)cc2Cl)cc2ccccc12
• InChI: InChI=1S/C50H42Cl2N6O8/c1-23(2)39-31(49(63)64)17-15-25(5)41(39)55-57-43-29-13-9-7-11-27(29)19-33(45(43)59)47(61)53-37-21-36(52)38(22-35(37)51)54-48(62)34-20-28-12-8-10-14-30(28)44(46(34)60)58-56-42-26(6)16-18-32(50(65)66)40(42)24(3)4/h7-24,59-60H,1-6H3,(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b57-55+,58-56+
• InChIKey: QZMLITQAPLRFSR-NCCSDIRBSA-N
• XLogP: 14.31
• TPSA: 222.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.83
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?

The IUPAC name of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid (CID 151675818) is 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid.

What is the SMILES notation for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?

The canonical SMILES for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid is Cc1ccc(C(=O)O)c(C(C)C)c1/N=N/c1c(O)c(C(=O)Nc2cc(Cl)c(NC(=O)c3cc4ccccc4c(/N=N/c4c(C)ccc(C(=O)O)c4C(C)C)c3O)cc2Cl)cc2ccccc12.

What is the InChIKey of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?

The InChIKey is QZMLITQAPLRFSR-NCCSDIRBSA-N. The full InChI is InChI=1S/C50H42Cl2N6O8/c1-23(2)39-31(49(63)64)17-15-25(5)41(39)55-57-43-29-13-9-7-11-27(29)19-33(45(43)59)47(61)53-37-21-36(52)38(22-35(37)51)54-48(62)34-20-28-12-8-10-14-30(28)44(46(34)60)58-56-42-26(6)16-18-32(50(65)66)40(42)24(3)4/h7-24,59-60H,1-6H3,(H,53,61)(H,54,62)(H,63,64)(H,65,66)/b57-55+,58-56+.

What are the key properties of 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid?

3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid has a molecular weight of 925.83 g/mol, XLogP of 14.31, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-[[4-[(3-carboxy-6-methyl-2-propan-2-ylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dichlorophenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methyl-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 151675818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151675818 — identifiers, structure, computed properties (public domain)

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