[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone

C58H36ClN9O8 — CID 144722121

IUPAC[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(-n2cc(C(=O)c3ccc4ccc(-c5cc(O)c(-n6cc(C(=O)c7ccc8ccccc8c7)[nH]6)cc5Cl)cc4c3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4ccc([N+](=O)[O-])cc4O)nn3)cc2c1
InChIInChI=1S/C58H36ClN9O8/c1-31-18-51(54(70)25-44(31)36-11-6-33-9-14-39(22-41(33)20-36)56(72)47-28-66(63-60-47)50-17-16-43(68(75)76)24-53(50)69)67-29-48(61-64-67)57(73)40-15-10-34-7-12-37(21-42(34)23-40)45-26-55(71)52(27-46(45)59)65-30-49(62-65)58(74)38-13-8-32-4-2-3-5-35(32)19-38/h2-30,62,69-71H,1H3
InChIKeyWQJYKSFLVWJPQC-UHFFFAOYSA-N
MW1022.43 g/mol
LogP11.44
Rot. Bonds12

About [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone

[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone (PubChem CID 144722121) has the molecular formula C58H36ClN9O8 and a molecular weight of 1022.43 g/mol. Its IUPAC name is [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone
PubChem CID144722121
Molecular FormulaC58H36ClN9O8
Molecular Weight1022.43 g/mol
Exact Mass1021.24
IUPAC Name[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone
SMILESCc1cc(-n2cc(C(=O)c3ccc4ccc(-c5cc(O)c(-n6cc(C(=O)c7ccc8ccccc8c7)[nH]6)cc5Cl)cc4c3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4ccc([N+](=O)[O-])cc4O)nn3)cc2c1
InChIInChI=1S/C58H36ClN9O8/c1-31-18-51(54(70)25-44(31)36-11-6-33-9-14-39(22-41(33)20-36)56(72)47-28-66(63-60-47)50-17-16-43(68(75)76)24-53(50)69)67-29-48(61-64-67)57(73)40-15-10-34-7-12-37(21-42(34)23-40)45-26-55(71)52(27-46(45)59)65-30-49(62-65)58(74)38-13-8-32-4-2-3-5-35(32)19-38/h2-30,62,69-71H,1H3
InChIKeyWQJYKSFLVWJPQC-UHFFFAOYSA-N
XLogP11.44
TPSA237.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.43
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone (CID 144722121) is [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone is Cc1cc(-n2cc(C(=O)c3ccc4ccc(-c5cc(O)c(-n6cc(C(=O)c7ccc8ccccc8c7)[nH]6)cc5Cl)cc4c3)nn2)c(O)cc1-c1ccc2ccc(C(=O)c3cn(-c4ccc([N+](=O)[O-])cc4O)nn3)cc2c1.
What is the InChIKey of [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone?
The InChIKey is WQJYKSFLVWJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36ClN9O8/c1-31-18-51(54(70)25-44(31)36-11-6-33-9-14-39(22-41(33)20-36)56(72)47-28-66(63-60-47)50-17-16-43(68(75)76)24-53(50)69)67-29-48(61-64-67)57(73)40-15-10-34-7-12-37(21-42(34)23-40)45-26-55(71)52(27-46(45)59)65-30-49(62-65)58(74)38-13-8-32-4-2-3-5-35(32)19-38/h2-30,62,69-71H,1H3.
What are the key properties of [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone?
[2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone has a molecular weight of 1022.43 g/mol, XLogP of 11.44, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-hydroxy-4-[7-[1-[2-hydroxy-4-[7-[1-(2-hydroxy-4-nitrophenyl)triazole-4-carbonyl]naphthalen-2-yl]-5-methylphenyl]triazole-4-carbonyl]naphthalen-2-yl]phenyl]-1H-diazet-4-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 144722121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).