hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

C52H30Cl6N18Na6O20S6 — CID 170840262

IUPAChexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N\c3ccc(C=Cc4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)[O-])c(/N=N/C7C(=O)N(c8cc(Cl)c(S(=O)(=O)[O-])cc8Cl)N=C7C)c6)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H36Cl6N18O20S6.6Na/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96;;;;;;/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;/q;6*+1/p-6/b4-3?,71-69+,72-70+;;;;;;
InChIKeyKKPMTXMREZGVGJ-NPZFKKOSSA-H
MW1769.98 g/mol
LogP-11.99
Rot. Bonds18

About hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 170840262) has the molecular formula C52H30Cl6N18Na6O20S6 and a molecular weight of 1769.98 g/mol. Its IUPAC name is hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namehexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
PubChem CID170840262
Molecular FormulaC52H30Cl6N18Na6O20S6
Molecular Weight1769.98 g/mol
Exact Mass1765.77
IUPAC Namehexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N\c3ccc(C=Cc4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)[O-])c(/N=N/C7C(=O)N(c8cc(Cl)c(S(=O)(=O)[O-])cc8Cl)N=C7C)c6)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H36Cl6N18O20S6.6Na/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96;;;;;;/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;/q;6*+1/p-6/b4-3?,71-69+,72-70+;;;;;;
InChIKeyKKPMTXMREZGVGJ-NPZFKKOSSA-H
XLogP-11.99
TPSA596.36 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001769.98
LogP ≤ 5-11.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 170840262) is hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1cc(/N=c2\nc(Cl)[nH]/c(=N\c3ccc(C=Cc4ccc(/N=c5/[nH]c(Cl)n/c(=N\c6ccc(S(=O)(=O)[O-])c(/N=N/C7C(=O)N(c8cc(Cl)c(S(=O)(=O)[O-])cc8Cl)N=C7C)c6)[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)ccc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is KKPMTXMREZGVGJ-NPZFKKOSSA-H. The full InChI is InChI=1S/C52H36Cl6N18O20S6.6Na/c1-21-43(45(77)75(73-21)35-17-31(55)41(19-29(35)53)101(91,92)93)71-69-33-13-25(9-11-37(33)97(79,80)81)59-49-63-47(57)65-51(67-49)61-27-7-5-23(39(15-27)99(85,86)87)3-4-24-6-8-28(16-40(24)100(88,89)90)62-52-66-48(58)64-50(68-52)60-26-10-12-38(98(82,83)84)34(14-26)70-72-44-22(2)74-76(46(44)78)36-18-32(56)42(20-30(36)54)102(94,95)96;;;;;;/h3-20,43-44H,1-2H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,59,61,63,65,67)(H2,60,62,64,66,68);;;;;;/q;6*+1/p-6/b4-3?,71-69+,72-70+;;;;;;.
What are the key properties of hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 1769.98 g/mol, XLogP of -11.99, 18 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2,5-dichloro-4-[4-[[5-[[6-chloro-2-[4-[2-[4-[[6-chloro-4-[3-[[1-(2,5-dichloro-4-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 170840262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).