6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H30Cl3N5O5 — CID 4231630

IUPAC6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccc(O)cc3Cl)C2(Cl)C1=O
InChIInChI=1S/C35H30Cl3N5O5/c1-41(2)20-8-4-18(5-9-20)39-40-19-6-10-21(11-7-19)43-30(45)25-15-14-23-26(28(25)31(43)46)17-34(37)32(47)42(3)33(48)35(34,38)29(23)24-13-12-22(44)16-27(24)36/h4-14,16,25-26,28-29,44H,15,17H2,1-3H3/b40-39+
InChIKeyKZOQVZPDBBWFBA-XQQUEIPISA-N
MW707.01 g/mol
LogP6.72
Rot. Bonds5

About 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4231630) has the molecular formula C35H30Cl3N5O5 and a molecular weight of 707.01 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4231630
Molecular FormulaC35H30Cl3N5O5
Molecular Weight707.01 g/mol
Exact Mass705.13
IUPAC Name6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccc(O)cc3Cl)C2(Cl)C1=O
InChIInChI=1S/C35H30Cl3N5O5/c1-41(2)20-8-4-18(5-9-20)39-40-19-6-10-21(11-7-19)43-30(45)25-15-14-23-26(28(25)31(43)46)17-34(37)32(47)42(3)33(48)35(34,38)29(23)24-13-12-22(44)16-27(24)36/h4-14,16,25-26,28-29,44H,15,17H2,1-3H3/b40-39+
InChIKeyKZOQVZPDBBWFBA-XQQUEIPISA-N
XLogP6.72
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5189158
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4110823
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644833
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5166586
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647265
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3305187
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642667
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643275
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172599
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271753
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642515
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4217515

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4231630) is 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)C43)C(c3ccc(O)cc3Cl)C2(Cl)C1=O.
What is the InChIKey of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is KZOQVZPDBBWFBA-XQQUEIPISA-N. The full InChI is InChI=1S/C35H30Cl3N5O5/c1-41(2)20-8-4-18(5-9-20)39-40-19-6-10-21(11-7-19)43-30(45)25-15-14-23-26(28(25)31(43)46)17-34(37)32(47)42(3)33(48)35(34,38)29(23)24-13-12-22(44)16-27(24)36/h4-14,16,25-26,28-29,44H,15,17H2,1-3H3/b40-39+.
What are the key properties of 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 707.01 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4231630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).