(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol

C53H38N2O4S — CID 145447712

IUPAC(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
SMILESCc1ccc(-c2cc(O)c(O)c(O)c2O)cc1.[H]/N=C(\C=C(/N=C)c1ccccc1)c1cccc2sc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12
InChIInChI=1S/C40H26N2S.C13H12O4/c1-42-37(25-10-3-2-4-11-25)24-36(41)33-16-9-17-39-40(33)35-23-27(19-21-38(35)43-39)26-18-20-32-30-14-6-5-12-28(30)29-13-7-8-15-31(29)34(32)22-26;1-7-2-4-8(5-3-7)9-6-10(14)12(16)13(17)11(9)15/h2-24,41H,1H2;2-6,14-17H,1H3/b37-24-,41-36+;
InChIKeyZIQGJEIGKKVYDB-RBKUWZLGSA-N
MW798.96 g/mol
LogP13.78
Rot. Bonds6

About (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol

(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol (PubChem CID 145447712) has the molecular formula C53H38N2O4S and a molecular weight of 798.96 g/mol. Its IUPAC name is (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
PubChem CID145447712
Molecular FormulaC53H38N2O4S
Molecular Weight798.96 g/mol
Exact Mass798.26
IUPAC Name(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
SMILESCc1ccc(-c2cc(O)c(O)c(O)c2O)cc1.[H]/N=C(\C=C(/N=C)c1ccccc1)c1cccc2sc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12
InChIInChI=1S/C40H26N2S.C13H12O4/c1-42-37(25-10-3-2-4-11-25)24-36(41)33-16-9-17-39-40(33)35-23-27(19-21-38(35)43-39)26-18-20-32-30-14-6-5-12-28(30)29-13-7-8-15-31(29)34(32)22-26;1-7-2-4-8(5-3-7)9-6-10(14)12(16)13(17)11(9)15/h2-24,41H,1H2;2-6,14-17H,1H3/b37-24-,41-36+;
InChIKeyZIQGJEIGKKVYDB-RBKUWZLGSA-N
XLogP13.78
TPSA117.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 513.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
CID 145452834
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 145452578
ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
CID 142352880
N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
CID 145447897
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
[3-(methylideneamino)-1-benzothiophen-2-yl]-phenylmethanimine;2-[9-(3-methylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142519368
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
[8-(4-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447302

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol?
The IUPAC name of (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol (CID 145447712) is (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol.
What is the SMILES notation for (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol?
The canonical SMILES for (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol is Cc1ccc(-c2cc(O)c(O)c(O)c2O)cc1.[H]/N=C(\C=C(/N=C)c1ccccc1)c1cccc2sc3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c12.
What is the InChIKey of (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol?
The InChIKey is ZIQGJEIGKKVYDB-RBKUWZLGSA-N. The full InChI is InChI=1S/C40H26N2S.C13H12O4/c1-42-37(25-10-3-2-4-11-25)24-36(41)33-16-9-17-39-40(33)35-23-27(19-21-38(35)43-39)26-18-20-32-30-14-6-5-12-28(30)29-13-7-8-15-31(29)34(32)22-26;1-7-2-4-8(5-3-7)9-6-10(14)12(16)13(17)11(9)15/h2-24,41H,1H2;2-6,14-17H,1H3/b37-24-,41-36+;.
What are the key properties of (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol?
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol has a molecular weight of 798.96 g/mol, XLogP of 13.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol is sourced from PubChem (CID 145447712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).