2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C49H35ClN2O6 — CID 3710330

IUPAC2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4c(O)ccc5ccccc45)C3C2=O)cc1
InChIInChI=1S/C49H35ClN2O6/c50-32-15-9-16-34(26-32)52-46(56)39-27-38-36(43(49(39,48(52)58)31-13-5-2-6-14-31)42-35-17-8-7-10-28(35)20-25-40(42)53)23-24-37-41(38)47(57)51(45(37)55)33-21-18-30(19-22-33)44(54)29-11-3-1-4-12-29/h1-23,25-26,37-39,41,43,53H,24,27H2
InChIKeyOYSXWRMHUPIAGC-UHFFFAOYSA-N
MW783.28 g/mol
LogP8.80
Rot. Bonds6

About 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3710330) has the molecular formula C49H35ClN2O6 and a molecular weight of 783.28 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3710330
Molecular FormulaC49H35ClN2O6
Molecular Weight783.28 g/mol
Exact Mass782.22
IUPAC Name2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4c(O)ccc5ccccc45)C3C2=O)cc1
InChIInChI=1S/C49H35ClN2O6/c50-32-15-9-16-34(26-32)52-46(56)39-27-38-36(43(49(39,48(52)58)31-13-5-2-6-14-31)42-35-17-8-7-10-28(35)20-25-40(42)53)23-24-37-41(38)47(57)51(45(37)55)33-21-18-30(19-22-33)44(54)29-11-3-1-4-12-29/h1-23,25-26,37-39,41,43,53H,24,27H2
InChIKeyOYSXWRMHUPIAGC-UHFFFAOYSA-N
XLogP8.80
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.28
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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

4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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 6653957
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-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 5130056
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3587855
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6653951
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653945
3-[8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4524340
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)-8-(3-chlorophenyl)-6-(1-hydroxynaphthalen-2-yl)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654020
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-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 6652572
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652800
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3710330) is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4c(O)ccc5ccccc45)C3C2=O)cc1.
What is the InChIKey of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is OYSXWRMHUPIAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35ClN2O6/c50-32-15-9-16-34(26-32)52-46(56)39-27-38-36(43(49(39,48(52)58)31-13-5-2-6-14-31)42-35-17-8-7-10-28(35)20-25-40(42)53)23-24-37-41(38)47(57)51(45(37)55)33-21-18-30(19-22-33)44(54)29-11-3-1-4-12-29/h1-23,25-26,37-39,41,43,53H,24,27H2.
What are the key properties of 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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 783.28 g/mol, XLogP of 8.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(2-hydroxynaphthalen-1-yl)-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 3710330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).