4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide

C42H30Cl2N6O4 — CID 136854780

IUPAC4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1cccc(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C)c5Cl)c4O)cc3)cc3ccccc23)c1Cl
InChIInChI=1S/C42H30Cl2N6O4/c1-23-9-7-15-33(35(23)43)47-49-37-29-13-5-3-11-25(29)21-31(39(37)51)41(53)45-27-17-19-28(20-18-27)46-42(54)32-22-26-12-4-6-14-30(26)38(40(32)52)50-48-34-16-8-10-24(2)36(34)44/h3-22,51-52H,1-2H3,(H,45,53)(H,46,54)/b49-47+,50-48+
InChIKeyMDMMAIQCUILXIU-RYZURTRPSA-N
MW753.65 g/mol
LogP12.66
Rot. Bonds8

About 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide

4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 136854780) has the molecular formula C42H30Cl2N6O4 and a molecular weight of 753.65 g/mol. Its IUPAC name is 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID136854780
Molecular FormulaC42H30Cl2N6O4
Molecular Weight753.65 g/mol
Exact Mass752.17
IUPAC Name4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1cccc(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C)c5Cl)c4O)cc3)cc3ccccc23)c1Cl
InChIInChI=1S/C42H30Cl2N6O4/c1-23-9-7-15-33(35(23)43)47-49-37-29-13-5-3-11-25(29)21-31(39(37)51)41(53)45-27-17-19-28(20-18-27)46-42(54)32-22-26-12-4-6-14-30(26)38(40(32)52)50-48-34-16-8-10-24(2)36(34)44/h3-22,51-52H,1-2H3,(H,45,53)(H,46,54)/b49-47+,50-48+
InChIKeyMDMMAIQCUILXIU-RYZURTRPSA-N
XLogP12.66
TPSA148.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.65
LogP ≤ 512.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-N-[4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]benzenecarboximidic acid
CID 136849552
(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
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
N-[3-chloro-4-[[3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 177482631
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
(3,5-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(3,5-dichlorophenoxy)carbonyl-4-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate
CID 136854742
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136708299
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708285
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707935
2-chloro-6-[[3-[(3-chloro-4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136855359

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide (CID 136854780) is 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide is Cc1cccc(/N=N/c2c(O)c(C(=O)Nc3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(C)c5Cl)c4O)cc3)cc3ccccc23)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is MDMMAIQCUILXIU-RYZURTRPSA-N. The full InChI is InChI=1S/C42H30Cl2N6O4/c1-23-9-7-15-33(35(23)43)47-49-37-29-13-5-3-11-25(29)21-31(39(37)51)41(53)45-27-17-19-28(20-18-27)46-42(54)32-22-26-12-4-6-14-30(26)38(40(32)52)50-48-34-16-8-10-24(2)36(34)44/h3-22,51-52H,1-2H3,(H,45,53)(H,46,54)/b49-47+,50-48+.
What are the key properties of 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide?
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 753.65 g/mol, XLogP of 12.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 136854780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).