6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H21Cl2F5N2O5S — CID 5239668

IUPAC6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3c(O)ccc4ccccc34)C2C(=O)N1Cc1cccs1
InChIInChI=1S/C35H21Cl2F5N2O5S/c36-34-12-19-17(8-9-18-21(19)31(47)43(30(18)46)13-15-5-3-11-50-15)23(22-16-6-2-1-4-14(16)7-10-20(22)45)35(34,37)33(49)44(32(34)48)29-27(41)25(39)24(38)26(40)28(29)42/h1-8,10-11,18-19,21,23,45H,9,12-13H2
InChIKeyJHYIDYXKOISOFG-UHFFFAOYSA-N
MW747.53 g/mol
LogP7.07
Rot. Bonds4

About 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5239668) has the molecular formula C35H21Cl2F5N2O5S and a molecular weight of 747.53 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5239668
Molecular FormulaC35H21Cl2F5N2O5S
Molecular Weight747.53 g/mol
Exact Mass746.05
IUPAC Name6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3c(O)ccc4ccccc34)C2C(=O)N1Cc1cccs1
InChIInChI=1S/C35H21Cl2F5N2O5S/c36-34-12-19-17(8-9-18-21(19)31(47)43(30(18)46)13-15-5-3-11-50-15)23(22-16-6-2-1-4-14(16)7-10-20(22)45)35(34,37)33(49)44(32(34)48)29-27(41)25(39)24(38)26(40)28(29)42/h1-8,10-11,18-19,21,23,45H,9,12-13H2
InChIKeyJHYIDYXKOISOFG-UHFFFAOYSA-N
XLogP7.07
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.53
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647643
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4687795
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645488
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643512
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-2-(4-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647636
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644690
2-benzyl-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3313206
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644804
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642866
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxynaphthalen-1-yl)-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647591
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3623643
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643322

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5239668) is 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(c5c(F)c(F)c(F)c(F)c5F)C(=O)C4(Cl)C3c3c(O)ccc4ccccc34)C2C(=O)N1Cc1cccs1.
What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is JHYIDYXKOISOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21Cl2F5N2O5S/c36-34-12-19-17(8-9-18-21(19)31(47)43(30(18)46)13-15-5-3-11-50-15)23(22-16-6-2-1-4-14(16)7-10-20(22)45)35(34,37)33(49)44(32(34)48)29-27(41)25(39)24(38)26(40)28(29)42/h1-8,10-11,18-19,21,23,45H,9,12-13H2.
What are the key properties of 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 747.53 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-hydroxynaphthalen-1-yl)-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5239668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).