5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C44H34Cl4N12O16S4 — CID 136859083

IUPAC5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(/N=c5/nc(Cl)nc(Cl)[nH]5)c4c3O)c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1O
InChIInChI=1S/C44H34Cl4N12O16S4/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56)/b59-57+,60-58+
InChIKeyVUIUZZUWLDNFAG-YGZNCWGHSA-N
MW1256.90 g/mol
LogP9.78
Rot. Bonds17

About 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136859083) has the molecular formula C44H34Cl4N12O16S4 and a molecular weight of 1256.90 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136859083
Molecular FormulaC44H34Cl4N12O16S4
Molecular Weight1256.90 g/mol
Exact Mass1253.99
IUPAC Name5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(/N=c5/nc(Cl)nc(Cl)[nH]5)c4c3O)c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1O
InChIInChI=1S/C44H34Cl4N12O16S4/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56)/b59-57+,60-58+
InChIKeyVUIUZZUWLDNFAG-YGZNCWGHSA-N
XLogP9.78
TPSA433.70 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.90
LogP ≤ 59.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

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 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136859083) is 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is CCCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(/N=c5/nc(Cl)nc(Cl)[nH]5)c4c3O)c(OCCC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/nc(Cl)nc(Cl)[nH]3)c2c1O.
What is the InChIKey of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is VUIUZZUWLDNFAG-YGZNCWGHSA-N. The full InChI is InChI=1S/C44H34Cl4N12O16S4/c1-3-9-75-29-13-19(5-7-25(29)57-59-35-31(79(69,70)71)15-21-11-23(77(63,64)65)17-27(33(21)37(35)61)49-43-53-39(45)51-40(46)54-43)20-6-8-26(30(14-20)76-10-4-2)58-60-36-32(80(72,73)74)16-22-12-24(78(66,67)68)18-28(34(22)38(36)62)50-44-55-41(47)52-42(48)56-44/h5-8,11-18,61-62H,3-4,9-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,49,51,53,54)(H,50,52,55,56)/b59-57+,60-58+.
What are the key properties of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1256.90 g/mol, XLogP of 9.78, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136859083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).