2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione

C33H24N6O12 — CID 20721736

IUPAC2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)n1)C2=O
InChIInChI=1S/C33H24N6O12/c1-46-19-7-13-14(8-20(19)47-2)26(41)37(25(13)40)31-34-32(38-27(42)15-9-21(48-3)22(49-4)10-16(15)28(38)43)36-33(35-31)39-29(44)17-11-23(50-5)24(51-6)12-18(17)30(39)45/h7-12H,1-6H3
InChIKeyMBFVKGRCOVXYIN-UHFFFAOYSA-N
MW696.59 g/mol
LogP2.33
Rot. Bonds9

About 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione

2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione (PubChem CID 20721736) has the molecular formula C33H24N6O12 and a molecular weight of 696.59 g/mol. Its IUPAC name is 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione
PubChem CID20721736
Molecular FormulaC33H24N6O12
Molecular Weight696.59 g/mol
Exact Mass696.15
IUPAC Name2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)n1)C2=O
InChIInChI=1S/C33H24N6O12/c1-46-19-7-13-14(8-20(19)47-2)26(41)37(25(13)40)31-34-32(38-27(42)15-9-21(48-3)22(49-4)10-16(15)28(38)43)36-33(35-31)39-29(44)17-11-23(50-5)24(51-6)12-18(17)30(39)45/h7-12H,1-6H3
InChIKeyMBFVKGRCOVXYIN-UHFFFAOYSA-N
XLogP2.33
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-2-methoxybenzenesulfonyl chloride
CID 101103561
2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione
CID 12518802
5-(aminomethoxy)-6-methoxy-2-methylisoindole-1,3-dione
CID 166990802
5,5',6,6'-tetramethoxy-2,2'-spirobi[indene]-1,1',3,3'-tetrone
CID 10834548
5,6-dichloro-2-(3,4,5-trimethoxyphenyl)isoindole-1,3-dione
CID 53231891
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
2-methoxycycloprop-2-en-1-one
CID 140769587
2-(2-methoxy-6-methylphenyl)isoindole-1,3-dione
CID 622512
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione (CID 20721736) is 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione is COc1cc2c(cc1OC)C(=O)N(c1nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)nc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)n1)C2=O.
What is the InChIKey of 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione?
The InChIKey is MBFVKGRCOVXYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O12/c1-46-19-7-13-14(8-20(19)47-2)26(41)37(25(13)40)31-34-32(38-27(42)15-9-21(48-3)22(49-4)10-16(15)28(38)43)36-33(35-31)39-29(44)17-11-23(50-5)24(51-6)12-18(17)30(39)45/h7-12H,1-6H3.
What are the key properties of 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione?
2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione has a molecular weight of 696.59 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(5,6-dimethoxy-1,3-dioxoisoindol-2-yl)-1,3,5-triazin-2-yl]-5,6-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 20721736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).