3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid

C44H32N6O14S3 — CID 3045278

IUPAC3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc(O)c6c5O)cc4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(O)c2c1O
InChIInChI=1S/C44H32N6O14S3/c1-21-15-23(10-13-30(21)46-49-33-20-37(66(59,60)61)28-6-4-8-35(52)40(28)44(33)55)24-11-14-31(22(2)16-24)47-50-41-38(67(62,63)64)17-25-9-12-26(18-29(25)42(41)53)45-48-32-19-36(65(56,57)58)27-5-3-7-34(51)39(27)43(32)54/h3-20,51-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b48-45+,49-46+,50-47+
InChIKeyMPLUILWLGXVNJY-MBIXJHGMSA-N
MW964.97 g/mol
LogP10.94
Rot. Bonds10

About 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid

3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid (PubChem CID 3045278) has the molecular formula C44H32N6O14S3 and a molecular weight of 964.97 g/mol. Its IUPAC name is 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
PubChem CID3045278
Molecular FormulaC44H32N6O14S3
Molecular Weight964.97 g/mol
Exact Mass964.11
IUPAC Name3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc(O)c6c5O)cc4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(O)c2c1O
InChIInChI=1S/C44H32N6O14S3/c1-21-15-23(10-13-30(21)46-49-33-20-37(66(59,60)61)28-6-4-8-35(52)40(28)44(33)55)24-11-14-31(22(2)16-24)47-50-41-38(67(62,63)64)17-25-9-12-26(18-29(25)42(41)53)45-48-32-19-36(65(56,57)58)27-5-3-7-34(51)39(27)43(32)54/h3-20,51-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b48-45+,49-46+,50-47+
InChIKeyMPLUILWLGXVNJY-MBIXJHGMSA-N
XLogP10.94
TPSA338.42 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.97
LogP ≤ 510.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid with MolForge

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Related Compounds

trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
CID 136694690
5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135571055
3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
sodium 4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenolate
CID 136917536
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 137221822
CID 137221822

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid (CID 3045278) is 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4ccc(/N=N/c5cc(S(=O)(=O)O)c6cccc(O)c6c5O)cc4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(O)c2c1O.
What is the InChIKey of 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?
The InChIKey is MPLUILWLGXVNJY-MBIXJHGMSA-N. The full InChI is InChI=1S/C44H32N6O14S3/c1-21-15-23(10-13-30(21)46-49-33-20-37(66(59,60)61)28-6-4-8-35(52)40(28)44(33)55)24-11-14-31(22(2)16-24)47-50-41-38(67(62,63)64)17-25-9-12-26(18-29(25)42(41)53)45-48-32-19-36(65(56,57)58)27-5-3-7-34(51)39(27)43(32)54/h3-20,51-55H,1-2H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b48-45+,49-46+,50-47+.
What are the key properties of 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid?
3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid has a molecular weight of 964.97 g/mol, XLogP of 10.94, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 3045278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).