(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C46H35BrN2O5 — CID 6660521

IUPAC(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cc(Br)ccc3O)C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C46H35BrN2O5/c47-29-16-23-39(50)37(24-29)42-33-21-22-34-41(45(54)49(44(34)53)32-19-17-31(18-20-32)48-30-14-8-3-9-15-30)36(33)25-38-43(52)35(27-10-4-1-5-11-27)26-40(51)46(38,42)28-12-6-2-7-13-28/h1-21,23-24,26,34,36,38,41-42,48,50H,22,25H2/t34-,36+,38-,41-,42+,46-/m0/s1
InChIKeyDVYDWRRSSQASSW-UWBRIBGZSA-N
MW775.70 g/mol
LogP8.93
Rot. Bonds6

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6660521) has the molecular formula C46H35BrN2O5 and a molecular weight of 775.70 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6660521
Molecular FormulaC46H35BrN2O5
Molecular Weight775.70 g/mol
Exact Mass774.17
IUPAC Name(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cc(Br)ccc3O)C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
InChIInChI=1S/C46H35BrN2O5/c47-29-16-23-39(50)37(24-29)42-33-21-22-34-41(45(54)49(44(34)53)32-19-17-31(18-20-32)48-30-14-8-3-9-15-30)36(33)25-38-43(52)35(27-10-4-1-5-11-27)26-40(51)46(38,42)28-12-6-2-7-13-28/h1-21,23-24,26,34,36,38,41-42,48,50H,22,25H2/t34-,36+,38-,41-,42+,46-/m0/s1
InChIKeyDVYDWRRSSQASSW-UWBRIBGZSA-N
XLogP8.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.70
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549823
3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5086772
2-(4-anilinophenyl)-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5067473
2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4063545
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660512
2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3483452
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661585
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-6-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660825
2-(4-anilinophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3293407
2-(4-bromophenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170248
2-(4-acetylphenyl)-6-(2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4590601

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6660521) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3cc(Br)ccc3O)C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.
What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is DVYDWRRSSQASSW-UWBRIBGZSA-N. The full InChI is InChI=1S/C46H35BrN2O5/c47-29-16-23-39(50)37(24-29)42-33-21-22-34-41(45(54)49(44(34)53)32-19-17-31(18-20-32)48-30-14-8-3-9-15-30)36(33)25-38-43(52)35(27-10-4-1-5-11-27)26-40(51)46(38,42)28-12-6-2-7-13-28/h1-21,23-24,26,34,36,38,41-42,48,50H,22,25H2/t34-,36+,38-,41-,42+,46-/m0/s1.
What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 775.70 g/mol, XLogP of 8.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6660521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).