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

C33H27Cl2N5O9 — CID 4172346

IUPAC6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O
InChIInChI=1S/C33H27Cl2N5O9/c1-36(2)26-22(39(46)47)12-16(13-23(26)40(48)49)38-28(42)19-11-10-18-21(24(19)29(38)43)14-32(34)30(44)37(3)31(45)33(32,35)25(18)20-9-8-15-6-4-5-7-17(15)27(20)41/h4-10,12-13,19,21,24-25,41H,11,14H2,1-3H3
InChIKeySCAZZJGBZIQJAR-UHFFFAOYSA-N
MW708.51 g/mol
LogP4.62
Rot. Bonds5

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

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4172346) has the molecular formula C33H27Cl2N5O9 and a molecular weight of 708.51 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4172346
Molecular FormulaC33H27Cl2N5O9
Molecular Weight708.51 g/mol
Exact Mass707.12
IUPAC Name6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O
InChIInChI=1S/C33H27Cl2N5O9/c1-36(2)26-22(39(46)47)12-16(13-23(26)40(48)49)38-28(42)19-11-10-18-21(24(19)29(38)43)14-32(34)30(44)37(3)31(45)33(32,35)25(18)20-9-8-15-6-4-5-7-17(15)27(20)41/h4-10,12-13,19,21,24-25,41H,11,14H2,1-3H3
InChIKeySCAZZJGBZIQJAR-UHFFFAOYSA-N
XLogP4.62
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624083
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644065
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644673
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-hydroxy-4-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4208411
3-[6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4575381
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-fluoro-2-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 4139450
8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4682943
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-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 4060959
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642583
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(3-ethoxy-2-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 6642621
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5254550
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118771

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4172346) is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-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-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is SCAZZJGBZIQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2N5O9/c1-36(2)26-22(39(46)47)12-16(13-23(26)40(48)49)38-28(42)19-11-10-18-21(24(19)29(38)43)14-32(34)30(44)37(3)31(45)33(32,35)25(18)20-9-8-15-6-4-5-7-17(15)27(20)41/h4-10,12-13,19,21,24-25,41H,11,14H2,1-3H3.
What are the key properties of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 708.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4172346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).