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

C62H72N12O8S2 — CID 136823354

IUPAC5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc(/N=c2/[nH]/c(=N\Cc3ccccc3)[nH]/c(=N\c3ccc(/C=C/c4ccc(/N=c5\[nH]/c(=N/Cc6ccccc6)[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)c1O
InChIInChI=1S/C62H72N12O8S2/c1-59(2,3)45-29-43(30-46(51(45)75)60(4,5)6)67-57-71-53(63-35-37-19-15-13-16-20-37)69-55(73-57)65-41-27-25-39(49(33-41)83(77,78)79)23-24-40-26-28-42(34-50(40)84(80,81)82)66-56-70-54(64-36-38-21-17-14-18-22-38)72-58(74-56)68-44-31-47(61(7,8)9)52(76)48(32-44)62(10,11)12/h13-34,75-76H,35-36H2,1-12H3,(H,77,78,79)(H,80,81,82)(H3,63,65,67,69,71,73)(H3,64,66,68,70,72,74)/b24-23+
InChIKeyZRCGZPFLJWGKGI-WCWDXBQESA-N
MW1177.47 g/mol
LogP10.05
Rot. Bonds12

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

5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 136823354) has the molecular formula C62H72N12O8S2 and a molecular weight of 1177.47 g/mol. Its IUPAC name is 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID136823354
Molecular FormulaC62H72N12O8S2
Molecular Weight1177.47 g/mol
Exact Mass1176.50
IUPAC Name5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc(/N=c2/[nH]/c(=N\Cc3ccccc3)[nH]/c(=N\c3ccc(/C=C/c4ccc(/N=c5\[nH]/c(=N/Cc6ccccc6)[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)c1O
InChIInChI=1S/C62H72N12O8S2/c1-59(2,3)45-29-43(30-46(51(45)75)60(4,5)6)67-57-71-53(63-35-37-19-15-13-16-20-37)69-55(73-57)65-41-27-25-39(49(33-41)83(77,78)79)23-24-40-26-28-42(34-50(40)84(80,81)82)66-56-70-54(64-36-38-21-17-14-18-22-38)72-58(74-56)68-44-31-47(61(7,8)9)52(76)48(32-44)62(10,11)12/h13-34,75-76H,35-36H2,1-12H3,(H,77,78,79)(H,80,81,82)(H3,63,65,67,69,71,73)(H3,64,66,68,70,72,74)/b24-23+
InChIKeyZRCGZPFLJWGKGI-WCWDXBQESA-N
XLogP10.05
TPSA318.10 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.47
LogP ≤ 510.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)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-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 136823354) is 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(C)(C)c1cc(/N=c2/[nH]/c(=N\Cc3ccccc3)[nH]/c(=N\c3ccc(/C=C/c4ccc(/N=c5\[nH]/c(=N/Cc6ccccc6)[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)c1O.
What is the InChIKey of 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is ZRCGZPFLJWGKGI-WCWDXBQESA-N. The full InChI is InChI=1S/C62H72N12O8S2/c1-59(2,3)45-29-43(30-46(51(45)75)60(4,5)6)67-57-71-53(63-35-37-19-15-13-16-20-37)69-55(73-57)65-41-27-25-39(49(33-41)83(77,78)79)23-24-40-26-28-42(34-50(40)84(80,81)82)66-56-70-54(64-36-38-21-17-14-18-22-38)72-58(74-56)68-44-31-47(61(7,8)9)52(76)48(32-44)62(10,11)12/h13-34,75-76H,35-36H2,1-12H3,(H,77,78,79)(H,80,81,82)(H3,63,65,67,69,71,73)(H3,64,66,68,70,72,74)/b24-23+.
What are the key properties of 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1177.47 g/mol, XLogP of 10.05, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-benzylimino-6-(3,5-ditert-butyl-4-hydroxyphenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 136823354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).