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

C49H35Cl2N7O5 — CID 136849552

IUPAC4-[[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
SMILESCc1c(Cl)cccc1/N=N/c1c(O)c(C(=O)Nc2ccc(/N=C(\O)c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(Cl)c5C)c4O)cc3)cc2)cc2ccccc12
InChIInChI=1S/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)/b57-55+,58-56+
InChIKeyJEHUFDCZTMGLEA-NCCSDIRBSA-N
MW872.77 g/mol
LogP14.30
Rot. Bonds10

About 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

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 (PubChem CID 136849552) has the molecular formula C49H35Cl2N7O5 and a molecular weight of 872.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID136849552
Molecular FormulaC49H35Cl2N7O5
Molecular Weight872.77 g/mol
Exact Mass871.21
IUPAC Name4-[[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
SMILESCc1c(Cl)cccc1/N=N/c1c(O)c(C(=O)Nc2ccc(/N=C(\O)c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(Cl)c5C)c4O)cc3)cc2)cc2ccccc12
InChIInChI=1S/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)/b57-55+,58-56+
InChIKeyJEHUFDCZTMGLEA-NCCSDIRBSA-N
XLogP14.30
TPSA180.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.77
LogP ≤ 514.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
(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
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
6-chloro-3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707947
bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
3-[[3-[(4-benzamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxybenzenecarboximidic acid
CID 136705063
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
2-N,7-N-bis(4-chlorophenyl)-4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-bis(4-methylphenyl)naphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-diphenylnaphthalene-2,7-dicarboxamide;methane
CID 159447607
2-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 136707939
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136707935
2-chloro-4-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid
CID 136708285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)cccc1/N=N/c1c(O)c(C(=O)Nc2ccc(/N=C(\O)c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5cccc(Cl)c5C)c4O)cc3)cc2)cc2ccccc12.
What is the InChIKey of 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?
The InChIKey is JEHUFDCZTMGLEA-NCCSDIRBSA-N. The full InChI is InChI=1S/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)/b57-55+,58-56+.
What are the key properties of 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?
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 has a molecular weight of 872.77 g/mol, XLogP of 14.30, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136849552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).