5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C60H68N12O14S4 — CID 136898677

IUPAC5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc(/N=c2\[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]/c(=N\c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]/c(=N\c6ccccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]/c(=N/c3ccccc3S(=O)(=O)O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C60H68N12O14S4/c1-57(2,3)39-27-37(28-40(49(39)73)58(4,5)6)63-53-67-51(69-55(71-53)65-43-17-13-15-19-45(43)87(75,76)77)61-35-25-23-33(47(31-35)89(81,82)83)21-22-34-24-26-36(32-48(34)90(84,85)86)62-52-68-54(72-56(70-52)66-44-18-14-16-20-46(44)88(78,79)80)64-38-29-41(59(7,8)9)50(74)42(30-38)60(10,11)12/h13-32,73-74H,1-12H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H3,61,63,65,67,69,71)(H3,62,64,66,68,70,72)/b22-21+
InChIKeyGYIOJXAPCGLWQZ-QURGRASLSA-N
MW1309.54 g/mol
LogP8.81
Rot. Bonds12

About 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 136898677) has the molecular formula C60H68N12O14S4 and a molecular weight of 1309.54 g/mol. Its IUPAC name is 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID136898677
Molecular FormulaC60H68N12O14S4
Molecular Weight1309.54 g/mol
Exact Mass1308.39
IUPAC Name5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc(/N=c2\[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]/c(=N\c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]/c(=N\c6ccccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]/c(=N/c3ccccc3S(=O)(=O)O)[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C60H68N12O14S4/c1-57(2,3)39-27-37(28-40(49(39)73)58(4,5)6)63-53-67-51(69-55(71-53)65-43-17-13-15-19-45(43)87(75,76)77)61-35-25-23-33(47(31-35)89(81,82)83)21-22-34-24-26-36(32-48(34)90(84,85)86)62-52-68-54(72-56(70-52)66-44-18-14-16-20-46(44)88(78,79)80)64-38-29-41(59(7,8)9)50(74)42(30-38)60(10,11)12/h13-32,73-74H,1-12H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H3,61,63,65,67,69,71)(H3,62,64,66,68,70,72)/b22-21+
InChIKeyGYIOJXAPCGLWQZ-QURGRASLSA-N
XLogP8.81
TPSA426.84 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.54
LogP ≤ 58.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 136898677) is 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(C)(C)c1cc(/N=c2\[nH]/c(=N/c3ccc(/C=C/c4ccc(/N=c5/[nH]/c(=N\c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]/c(=N\c6ccccc6S(=O)(=O)O)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]/c(=N/c3ccccc3S(=O)(=O)O)[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is GYIOJXAPCGLWQZ-QURGRASLSA-N. The full InChI is InChI=1S/C60H68N12O14S4/c1-57(2,3)39-27-37(28-40(49(39)73)58(4,5)6)63-53-67-51(69-55(71-53)65-43-17-13-15-19-45(43)87(75,76)77)61-35-25-23-33(47(31-35)89(81,82)83)21-22-34-24-26-36(32-48(34)90(84,85)86)62-52-68-54(72-56(70-52)66-44-18-14-16-20-46(44)88(78,79)80)64-38-29-41(59(7,8)9)50(74)42(30-38)60(10,11)12/h13-32,73-74H,1-12H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H3,61,63,65,67,69,71)(H3,62,64,66,68,70,72)/b22-21+.
What are the key properties of 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1309.54 g/mol, XLogP of 8.81, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)imino-6-(2-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 136898677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).