[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine

C53H51Cu2F3N14O18S4 — CID 160810635

IUPAC[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine
SMILESCF.CF.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2cc(SOOO)ccc2C(=O)O)c2ccccc2)c1O.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(SOOO)cc2C(=O)O)c2ccccc2)c1O.Cc1ccncn1.Fc1ccncn1.[Cu+].[Cu+]
InChIInChI=1S/2C21H19N5O9S2.C5H6N2.C4H3FN2.2CH3F.2Cu/c1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-8-7-13(36-35-34-30)9-15(16)21(28)29;1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-9-13(36-35-34-30)7-8-15(16)21(28)29;1-5-2-3-6-4-7-5;5-4-1-2-6-3-7-4;2*1-2;;/h2*2-11H,1H3,(H6,22,23,24,25,26,27,28,29,30,31,32,33);2-4H,1H3;1-3H;2*1H3;;/q;;;;;;2*+1/p-2
InChIKeyGNOHLKBZMVHTRE-UHFFFAOYSA-L
MW1484.42 g/mol
LogP12.48
Rot. Bonds20

About [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine

[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine (PubChem CID 160810635) has the molecular formula C53H51Cu2F3N14O18S4 and a molecular weight of 1484.42 g/mol. Its IUPAC name is [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine.

Molecular Properties

Compound Name[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine
PubChem CID160810635
Molecular FormulaC53H51Cu2F3N14O18S4
Molecular Weight1484.42 g/mol
Exact Mass1482.09
IUPAC Name[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine
SMILESCF.CF.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2cc(SOOO)ccc2C(=O)O)c2ccccc2)c1O.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(SOOO)cc2C(=O)O)c2ccccc2)c1O.Cc1ccncn1.Fc1ccncn1.[Cu+].[Cu+]
InChIInChI=1S/2C21H19N5O9S2.C5H6N2.C4H3FN2.2CH3F.2Cu/c1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-8-7-13(36-35-34-30)9-15(16)21(28)29;1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-9-13(36-35-34-30)7-8-15(16)21(28)29;1-5-2-3-6-4-7-5;5-4-1-2-6-3-7-4;2*1-2;;/h2*2-11H,1H3,(H6,22,23,24,25,26,27,28,29,30,31,32,33);2-4H,1H3;1-3H;2*1H3;;/q;;;;;;2*+1/p-2
InChIKeyGNOHLKBZMVHTRE-UHFFFAOYSA-L
XLogP12.48
TPSA479.16 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.42
LogP ≤ 512.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine?
The IUPAC name of [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine (CID 160810635) is [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine.
What is the SMILES notation for [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine?
The canonical SMILES for [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine is CF.CF.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2cc(SOOO)ccc2C(=O)O)c2ccccc2)c1O.CNc1cc(S(=O)(=O)O)cc([N-]N=C(/N=N/c2ccc(SOOO)cc2C(=O)O)c2ccccc2)c1O.Cc1ccncn1.Fc1ccncn1.[Cu+].[Cu+].
What is the InChIKey of [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine?
The InChIKey is GNOHLKBZMVHTRE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H19N5O9S2.C5H6N2.C4H3FN2.2CH3F.2Cu/c1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-8-7-13(36-35-34-30)9-15(16)21(28)29;1-22-17-10-14(37(31,32)33)11-18(19(17)27)24-26-20(12-5-3-2-4-6-12)25-23-16-9-13(36-35-34-30)7-8-15(16)21(28)29;1-5-2-3-6-4-7-5;5-4-1-2-6-3-7-4;2*1-2;;/h2*2-11H,1H3,(H6,22,23,24,25,26,27,28,29,30,31,32,33);2-4H,1H3;1-3H;2*1H3;;/q;;;;;;2*+1/p-2.
What are the key properties of [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine?
[[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine has a molecular weight of 1484.42 g/mol, XLogP of 12.48, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[2-carboxy-4-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;[[[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-phenylmethylidene]amino]-[2-hydroxy-3-(methylamino)-5-sulfophenyl]azanide;bis(copper(1+));fluoromethane;4-fluoropyrimidine;4-methylpyrimidine is sourced from PubChem (CID 160810635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).