tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate

C60H64N12Na4O14S4 — CID 136898686

IUPACtetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCC(C)(C)c1cc(/N=c2\[nH]c(Nc3ccc(S(=O)(=O)[O-])cc3)n/c(=N/c3ccc(/C=C/c4ccc(/N=c5/nc(Nc6ccc(S(=O)(=O)[O-])cc6)[nH]/c(=N\c6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H68N12O14S4.4Na/c1-57(2,3)43-27-39(28-44(49(43)73)58(4,5)6)65-55-69-51(61-35-19-23-41(24-20-35)87(75,76)77)67-53(71-55)63-37-17-15-33(47(31-37)89(81,82)83)13-14-34-16-18-38(32-48(34)90(84,85)86)64-54-68-52(62-36-21-25-42(26-22-36)88(78,79)80)70-56(72-54)66-40-29-45(59(7,8)9)50(74)46(30-40)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);;;;/q;4*+1/p-4/b14-13+;;;;
InChIKeyNBFXCXUEAHYCQN-XURWPRCOSA-J
MW1397.47 g/mol
LogP-3.97
Rot. Bonds14

About tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate

tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 136898686) has the molecular formula C60H64N12Na4O14S4 and a molecular weight of 1397.47 g/mol. Its IUPAC name is tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
PubChem CID136898686
Molecular FormulaC60H64N12Na4O14S4
Molecular Weight1397.47 g/mol
Exact Mass1396.31
IUPAC Nametetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCC(C)(C)c1cc(/N=c2\[nH]c(Nc3ccc(S(=O)(=O)[O-])cc3)n/c(=N/c3ccc(/C=C/c4ccc(/N=c5/nc(Nc6ccc(S(=O)(=O)[O-])cc6)[nH]/c(=N\c6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C60H68N12O14S4.4Na/c1-57(2,3)43-27-39(28-44(49(43)73)58(4,5)6)65-55-69-51(61-35-19-23-41(24-20-35)87(75,76)77)67-53(71-55)63-37-17-15-33(47(31-37)89(81,82)83)13-14-34-16-18-38(32-48(34)90(84,85)86)64-54-68-52(62-36-21-25-42(26-22-36)88(78,79)80)70-56(72-54)66-40-29-45(59(7,8)9)50(74)46(30-40)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);;;;/q;4*+1/p-4/b14-13+;;;;
InChIKeyNBFXCXUEAHYCQN-XURWPRCOSA-J
XLogP-3.97
TPSA431.70 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.47
LogP ≤ 5-3.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The IUPAC name of tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 136898686) is tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate.
What is the SMILES notation for tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The canonical SMILES for tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate is CC(C)(C)c1cc(/N=c2\[nH]c(Nc3ccc(S(=O)(=O)[O-])cc3)n/c(=N/c3ccc(/C=C/c4ccc(/N=c5/nc(Nc6ccc(S(=O)(=O)[O-])cc6)[nH]/c(=N\c6cc(C(C)(C)C)c([O-])c(C(C)(C)C)c6)[nH]5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)[nH]2)cc(C(C)(C)C)c1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The InChIKey is NBFXCXUEAHYCQN-XURWPRCOSA-J. The full InChI is InChI=1S/C60H68N12O14S4.4Na/c1-57(2,3)43-27-39(28-44(49(43)73)58(4,5)6)65-55-69-51(61-35-19-23-41(24-20-35)87(75,76)77)67-53(71-55)63-37-17-15-33(47(31-37)89(81,82)83)13-14-34-16-18-38(32-48(34)90(84,85)86)64-54-68-52(62-36-21-25-42(26-22-36)88(78,79)80)70-56(72-54)66-40-29-45(59(7,8)9)50(74)46(30-40)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);;;;/q;4*+1/p-4/b14-13+;;;;.
What are the key properties of tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate?
tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 1397.47 g/mol, XLogP of -3.97, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 136898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).