2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide

C40H22Cl6N6O4 — CID 135985589

IUPAC2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cc2ccccc2c(/N=N/c2cc(Cl)ccc2Cl)c1O)c1cc(Cl)c(C(=O)Nc2cc3ccccc3c(/N=N/c3cc(Cl)ccc3Cl)c2O)cc1Cl
InChIInChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)31(15-21)49-51-35-23-7-3-1-5-19(23)13-33(37(35)53)47-39(55)25-17-30(46)26(18-29(25)45)40(56)48-34-14-20-6-2-4-8-24(20)36(38(34)54)52-50-32-16-22(42)10-12-28(32)44/h1-18,53-54H,(H,47,55)(H,48,56)/b51-49+,52-50+
InChIKeyBSBKKQZVRQKOGY-BILXIUEVSA-N
MW863.37 g/mol
LogP14.66
Rot. Bonds8

About 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide

2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide (PubChem CID 135985589) has the molecular formula C40H22Cl6N6O4 and a molecular weight of 863.37 g/mol. Its IUPAC name is 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide
PubChem CID135985589
Molecular FormulaC40H22Cl6N6O4
Molecular Weight863.37 g/mol
Exact Mass859.98
IUPAC Name2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cc2ccccc2c(/N=N/c2cc(Cl)ccc2Cl)c1O)c1cc(Cl)c(C(=O)Nc2cc3ccccc3c(/N=N/c3cc(Cl)ccc3Cl)c2O)cc1Cl
InChIInChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)31(15-21)49-51-35-23-7-3-1-5-19(23)13-33(37(35)53)47-39(55)25-17-30(46)26(18-29(25)45)40(56)48-34-14-20-6-2-4-8-24(20)36(38(34)54)52-50-32-16-22(42)10-12-28(32)44/h1-18,53-54H,(H,47,55)(H,48,56)/b51-49+,52-50+
InChIKeyBSBKKQZVRQKOGY-BILXIUEVSA-N
XLogP14.66
TPSA148.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.37
LogP ≤ 514.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526
N-(2-chlorophenyl)-3-hydroxy-4-(methyldiazenyl)naphthalene-2-carboxamide
CID 135731643
1-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate
CID 136688245
6-chloro-3-[[3-[(5-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzenesulfonic acid
CID 136856514
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
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
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
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852
(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
3-chloro-2-[[3-[(5-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855438

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide (CID 135985589) is 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide is O=C(Nc1cc2ccccc2c(/N=N/c2cc(Cl)ccc2Cl)c1O)c1cc(Cl)c(C(=O)Nc2cc3ccccc3c(/N=N/c3cc(Cl)ccc3Cl)c2O)cc1Cl.
What is the InChIKey of 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is BSBKKQZVRQKOGY-BILXIUEVSA-N. The full InChI is InChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)31(15-21)49-51-35-23-7-3-1-5-19(23)13-33(37(35)53)47-39(55)25-17-30(46)26(18-29(25)45)40(56)48-34-14-20-6-2-4-8-24(20)36(38(34)54)52-50-32-16-22(42)10-12-28(32)44/h1-18,53-54H,(H,47,55)(H,48,56)/b51-49+,52-50+.
What are the key properties of 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide?
2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 863.37 g/mol, XLogP of 14.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135985589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).