5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C40H26N4O8S2 — CID 3869177

IUPAC5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2cc(O)cc(O)c2)C(=O)N(c2ccccc2N2C(=O)C(=Cc3cc(O)cc(O)c3)C(=O)N(c3ccccc3)C2=S)C(=S)N1c1ccccc1
InChIInChI=1S/C40H26N4O8S2/c45-27-15-23(16-28(46)21-27)19-31-35(49)41(25-9-3-1-4-10-25)39(53)43(37(31)51)33-13-7-8-14-34(33)44-38(52)32(20-24-17-29(47)22-30(48)18-24)36(50)42(40(44)54)26-11-5-2-6-12-26/h1-22,45-48H
InChIKeyFVZKBHSIEDZURF-UHFFFAOYSA-N
MW754.80 g/mol
LogP6.01
Rot. Bonds6

About 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3869177) has the molecular formula C40H26N4O8S2 and a molecular weight of 754.80 g/mol. Its IUPAC name is 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3869177
Molecular FormulaC40H26N4O8S2
Molecular Weight754.80 g/mol
Exact Mass754.12
IUPAC Name5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2cc(O)cc(O)c2)C(=O)N(c2ccccc2N2C(=O)C(=Cc3cc(O)cc(O)c3)C(=O)N(c3ccccc3)C2=S)C(=S)N1c1ccccc1
InChIInChI=1S/C40H26N4O8S2/c45-27-15-23(16-28(46)21-27)19-31-35(49)41(25-9-3-1-4-10-25)39(53)43(37(31)51)33-13-7-8-14-34(33)44-38(52)32(20-24-17-29(47)22-30(48)18-24)36(50)42(40(44)54)26-11-5-2-6-12-26/h1-22,45-48H
InChIKeyFVZKBHSIEDZURF-UHFFFAOYSA-N
XLogP6.01
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6750746
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124600632
5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4534266
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855289
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126030124
5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857227
5-(1,3-benzodioxol-5-ylmethylidene)-1-(2,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1237674
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-1-naphthalen-1-yl-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5338433
5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126204188
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CID 168858792

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3869177) is 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2cc(O)cc(O)c2)C(=O)N(c2ccccc2N2C(=O)C(=Cc3cc(O)cc(O)c3)C(=O)N(c3ccccc3)C2=S)C(=S)N1c1ccccc1.
What is the InChIKey of 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVZKBHSIEDZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O8S2/c45-27-15-23(16-28(46)21-27)19-31-35(49)41(25-9-3-1-4-10-25)39(53)43(37(31)51)33-13-7-8-14-34(33)44-38(52)32(20-24-17-29(47)22-30(48)18-24)36(50)42(40(44)54)26-11-5-2-6-12-26/h1-22,45-48H.
What are the key properties of 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 754.80 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3869177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).