5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C35H22Cl2N8O11S3 — CID 136731359

IUPAC5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(/N=c2/nc(Cl)nc(Cl)[nH]2)c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccccc6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C35H22Cl2N8O11S3/c36-33-39-34(37)41-35(40-33)38-25-16-23(57(48,49)50)13-20-15-27(59(54,55)56)30(32(47)28(20)25)45-43-22-11-7-18(8-12-22)17-5-9-21(10-6-17)42-44-29-26(58(51,52)53)14-19-3-1-2-4-24(19)31(29)46/h1-16,46-47H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,38,39,40,41)/b44-42+,45-43+
InChIKeyPPTWVYBGGUNYDA-NIOMPGPNSA-N
MW897.71 g/mol
LogP8.30
Rot. Bonds9

About 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136731359) has the molecular formula C35H22Cl2N8O11S3 and a molecular weight of 897.71 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136731359
Molecular FormulaC35H22Cl2N8O11S3
Molecular Weight897.71 g/mol
Exact Mass895.99
IUPAC Name5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1cc(/N=c2/nc(Cl)nc(Cl)[nH]2)c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccccc6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C35H22Cl2N8O11S3/c36-33-39-34(37)41-35(40-33)38-25-16-23(57(48,49)50)13-20-15-27(59(54,55)56)30(32(47)28(20)25)45-43-22-11-7-18(8-12-22)17-5-9-21(10-6-17)42-44-29-26(58(51,52)53)14-19-3-1-2-4-24(19)31(29)46/h1-16,46-47H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,38,39,40,41)/b44-42+,45-43+
InChIKeyPPTWVYBGGUNYDA-NIOMPGPNSA-N
XLogP8.30
TPSA306.94 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.71
LogP ≤ 58.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
CID 170840187
CID 170840187
CID 170845283
CID 170845283
potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170841353
2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
CID 136784489
CID 170842443
CID 170842443
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
CID 170840400
CID 170840400
CID 137239117
CID 137239117
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136731359) is 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1cc(/N=c2/nc(Cl)nc(Cl)[nH]2)c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6ccccc6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is PPTWVYBGGUNYDA-NIOMPGPNSA-N. The full InChI is InChI=1S/C35H22Cl2N8O11S3/c36-33-39-34(37)41-35(40-33)38-25-16-23(57(48,49)50)13-20-15-27(59(54,55)56)30(32(47)28(20)25)45-43-22-11-7-18(8-12-22)17-5-9-21(10-6-17)42-44-29-26(58(51,52)53)14-19-3-1-2-4-24(19)31(29)46/h1-16,46-47H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,38,39,40,41)/b44-42+,45-43+.
What are the key properties of 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 897.71 g/mol, XLogP of 8.30, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136731359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).