(2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate

C56H36Cl4N6O8 — CID 136854745

About (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate

(2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate (PubChem CID 136854745) has the molecular formula C56H36Cl4N6O8 and a molecular weight of 1062.75 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate.

Molecular Properties

• Compound Name: (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate
• PubChem CID: 136854745
• Molecular Formula: C56H36Cl4N6O8
• Molecular Weight: 1062.75 g/mol
• Exact Mass: 1060.13
• IUPAC Name: (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate
• SMILES: Cc1c(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C(=O)Oc6cc(Cl)ccc6Cl)c5C)c4O)cc3)cc3ccccc23)cccc1C(=O)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C56H36Cl4N6O8/c1-29-37(55(71)73-47-27-33(57)17-23-43(47)59)13-7-15-45(29)63-65-49-39-11-5-3-9-31(39)25-41(51(49)67)53(69)61-35-19-21-36(22-20-35)62-54(70)42-26-32-10-4-6-12-40(32)50(52(42)68)66-64-46-16-8-14-38(30(46)2)56(72)74-48-28-34(58)18-24-44(48)60/h3-28,67-68H,1-2H3,(H,61,69)(H,62,70)/b65-63+,66-64+
• InChIKey: BKWZCYLQSUMCLB-QSPQIQFQSA-N
• XLogP: 16.41
• TPSA: 200.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.75
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate?

The IUPAC name of (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate (CID 136854745) is (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate.

What is the SMILES notation for (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate?

The canonical SMILES for (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate is Cc1c(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C(=O)Oc6cc(Cl)ccc6Cl)c5C)c4O)cc3)cc3ccccc23)cccc1C(=O)Oc1cc(Cl)ccc1Cl.

What is the InChIKey of (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate?

The InChIKey is BKWZCYLQSUMCLB-QSPQIQFQSA-N. The full InChI is InChI=1S/C56H36Cl4N6O8/c1-29-37(55(71)73-47-27-33(57)17-23-43(47)59)13-7-15-45(29)63-65-49-39-11-5-3-9-31(39)25-41(51(49)67)53(69)61-35-19-21-36(22-20-35)62-54(70)42-26-32-10-4-6-12-40(32)50(52(42)68)66-64-46-16-8-14-38(30(46)2)56(72)74-48-28-34(58)18-24-44(48)60/h3-28,67-68H,1-2H3,(H,61,69)(H,62,70)/b65-63+,66-64+.

What are the key properties of (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate?

(2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate has a molecular weight of 1062.75 g/mol, XLogP of 16.41, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate is sourced from PubChem (CID 136854745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).