3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid

C38H18F6N6O14S2 — CID 135976198

IUPAC3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4c(Nc5ccc6c(O)c(/N=N/c7cc(F)c(F)c(C(=O)O)c7F)c(S(=O)(=O)O)cc6c5)c(=O)c4=O)ccc3c2O)c1F
InChIInChI=1S/C38H18F6N6O14S2/c39-17-9-19(27(43)23(25(17)41)37(55)56)47-49-29-21(65(59,60)61)7-11-5-13(1-3-15(11)33(29)51)45-31-32(36(54)35(31)53)46-14-2-4-16-12(6-14)8-22(66(62,63)64)30(34(16)52)50-48-20-10-18(40)26(42)24(28(20)44)38(57)58/h1-10,45-46,51-52H,(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)/b49-47+,50-48+
InChIKeyYAYIRGSPQJJJBR-RYZURTRPSA-N
MW960.71 g/mol
LogP8.04
Rot. Bonds12

About 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid

3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid (PubChem CID 135976198) has the molecular formula C38H18F6N6O14S2 and a molecular weight of 960.71 g/mol. Its IUPAC name is 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
PubChem CID135976198
Molecular FormulaC38H18F6N6O14S2
Molecular Weight960.71 g/mol
Exact Mass960.02
IUPAC Name3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4c(Nc5ccc6c(O)c(/N=N/c7cc(F)c(F)c(C(=O)O)c7F)c(S(=O)(=O)O)cc6c5)c(=O)c4=O)ccc3c2O)c1F
InChIInChI=1S/C38H18F6N6O14S2/c39-17-9-19(27(43)23(25(17)41)37(55)56)47-49-29-21(65(59,60)61)7-11-5-13(1-3-15(11)33(29)51)45-31-32(36(54)35(31)53)46-14-2-4-16-12(6-14)8-22(66(62,63)64)30(34(16)52)50-48-20-10-18(40)26(42)24(28(20)44)38(57)58/h1-10,45-46,51-52H,(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)/b49-47+,50-48+
InChIKeyYAYIRGSPQJJJBR-RYZURTRPSA-N
XLogP8.04
TPSA331.44 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500960.71
LogP ≤ 58.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid with MolForge

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Related Compounds

7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 166844010
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
tetrasodium;7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;copper
CID 170841020
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
CID 170843193
CID 170843193

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid?
The IUPAC name of 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid (CID 135976198) is 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid.
What is the SMILES notation for 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid?
The canonical SMILES for 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid is O=C(O)c1c(F)c(F)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4c(Nc5ccc6c(O)c(/N=N/c7cc(F)c(F)c(C(=O)O)c7F)c(S(=O)(=O)O)cc6c5)c(=O)c4=O)ccc3c2O)c1F.
What is the InChIKey of 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid?
The InChIKey is YAYIRGSPQJJJBR-RYZURTRPSA-N. The full InChI is InChI=1S/C38H18F6N6O14S2/c39-17-9-19(27(43)23(25(17)41)37(55)56)47-49-29-21(65(59,60)61)7-11-5-13(1-3-15(11)33(29)51)45-31-32(36(54)35(31)53)46-14-2-4-16-12(6-14)8-22(66(62,63)64)30(34(16)52)50-48-20-10-18(40)26(42)24(28(20)44)38(57)58/h1-10,45-46,51-52H,(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)/b49-47+,50-48+.
What are the key properties of 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid?
3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid has a molecular weight of 960.71 g/mol, XLogP of 8.04, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[2-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid is sourced from PubChem (CID 135976198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).