(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H37BrClN5O5 — CID 6651673

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6cccc(Cl)c6)C(=O)[C@@]4(c4ccccc4)[C@H]5c4cc(Br)ccc4O)C3=O)cc2)cc1
InChIInChI=1S/C46H37BrClN5O5/c1-51(2)31-16-12-29(13-17-31)49-50-30-14-18-32(19-15-30)52-42(55)35-21-20-34-36(40(35)44(52)57)25-38-43(56)53(33-10-6-9-28(48)24-33)45(58)46(38,26-7-4-3-5-8-26)41(34)37-23-27(47)11-22-39(37)54/h3-20,22-24,35-36,38,40-41,54H,21,25H2,1-2H3/b50-49+/t35-,36+,38-,40-,41+,46+/m0/s1
InChIKeyVFTWPPWBDYQLQT-MGZSPGFBSA-N
MW855.19 g/mol
LogP9.66
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651673) has the molecular formula C46H37BrClN5O5 and a molecular weight of 855.19 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6651673
Molecular FormulaC46H37BrClN5O5
Molecular Weight855.19 g/mol
Exact Mass853.17
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6cccc(Cl)c6)C(=O)[C@@]4(c4ccccc4)[C@H]5c4cc(Br)ccc4O)C3=O)cc2)cc1
InChIInChI=1S/C46H37BrClN5O5/c1-51(2)31-16-12-29(13-17-31)49-50-30-14-18-32(19-15-30)52-42(55)35-21-20-34-36(40(35)44(52)57)25-38-43(56)53(33-10-6-9-28(48)24-33)45(58)46(38,26-7-4-3-5-8-26)41(34)37-23-27(47)11-22-39(37)54/h3-20,22-24,35-36,38,40-41,54H,21,25H2,1-2H3/b50-49+/t35-,36+,38-,40-,41+,46+/m0/s1
InChIKeyVFTWPPWBDYQLQT-MGZSPGFBSA-N
XLogP9.66
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.19
LogP ≤ 59.66
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5176087
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652585
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6654029
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652281
4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4129150
[3-[6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4065383
2-(4-acetylphenyl)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4303820
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651659
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2-(3-chloro-4-methylphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651727
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-(4-ethenylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651723
8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3587041
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651211

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651673) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1ccc(/N=N/c2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6cccc(Cl)c6)C(=O)[C@@]4(c4ccccc4)[C@H]5c4cc(Br)ccc4O)C3=O)cc2)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is VFTWPPWBDYQLQT-MGZSPGFBSA-N. The full InChI is InChI=1S/C46H37BrClN5O5/c1-51(2)31-16-12-29(13-17-31)49-50-30-14-18-32(19-15-30)52-42(55)35-21-20-34-36(40(35)44(52)57)25-38-43(56)53(33-10-6-9-28(48)24-33)45(58)46(38,26-7-4-3-5-8-26)41(34)37-23-27(47)11-22-39(37)54/h3-20,22-24,35-36,38,40-41,54H,21,25H2,1-2H3/b50-49+/t35-,36+,38-,40-,41+,46+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 855.19 g/mol, XLogP of 9.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6651673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).