(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile

C35H21Cl4N5O2 — CID 132596839

IUPAC(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile
SMILES[H]/N=C1\N(c2ccccc2)C(=O)[C@]2(O)[C@@H](c3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C(C#N)(C#N)[C@@H](c3ccc(Cl)c(Cl)c3)[C@]12C#N
InChIInChI=1S/C35H21Cl4N5O2/c36-24-13-11-21(15-26(24)38)28-29(20-7-3-1-4-8-20)35(46)32(45)44(23-9-5-2-6-10-23)31(43)34(35,19-42)30(33(28,17-40)18-41)22-12-14-25(37)27(39)16-22/h1-16,28-30,43,46H/b43-31-/t28-,29-,30+,34+,35+/m0/s1
InChIKeyZQRBTDIFFACWLV-XCORDHLDSA-N
MW685.40 g/mol
LogP8.26
Rot. Bonds4

About (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile

(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile (PubChem CID 132596839) has the molecular formula C35H21Cl4N5O2 and a molecular weight of 685.40 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile
PubChem CID132596839
Molecular FormulaC35H21Cl4N5O2
Molecular Weight685.40 g/mol
Exact Mass683.04
IUPAC Name(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile
SMILES[H]/N=C1\N(c2ccccc2)C(=O)[C@]2(O)[C@@H](c3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C(C#N)(C#N)[C@@H](c3ccc(Cl)c(Cl)c3)[C@]12C#N
InChIInChI=1S/C35H21Cl4N5O2/c36-24-13-11-21(15-26(24)38)28-29(20-7-3-1-4-8-20)35(46)32(45)44(23-9-5-2-6-10-23)31(43)34(35,19-42)30(33(28,17-40)18-41)22-12-14-25(37)27(39)16-22/h1-16,28-30,43,46H/b43-31-/t28-,29-,30+,34+,35+/m0/s1
InChIKeyZQRBTDIFFACWLV-XCORDHLDSA-N
XLogP8.26
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.40
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile?
The IUPAC name of (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile (CID 132596839) is (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile is [H]/N=C1\N(c2ccccc2)C(=O)[C@]2(O)[C@@H](c3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C(C#N)(C#N)[C@@H](c3ccc(Cl)c(Cl)c3)[C@]12C#N.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile?
The InChIKey is ZQRBTDIFFACWLV-XCORDHLDSA-N. The full InChI is InChI=1S/C35H21Cl4N5O2/c36-24-13-11-21(15-26(24)38)28-29(20-7-3-1-4-8-20)35(46)32(45)44(23-9-5-2-6-10-23)31(43)34(35,19-42)30(33(28,17-40)18-41)22-12-14-25(37)27(39)16-22/h1-16,28-30,43,46H/b43-31-/t28-,29-,30+,34+,35+/m0/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile?
(3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile has a molecular weight of 685.40 g/mol, XLogP of 8.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-4,6-bis(3,4-dichlorophenyl)-7a-hydroxy-3-imino-1-oxo-2,7-diphenyl-6,7-dihydro-4H-isoindole-3a,5,5-tricarbonitrile is sourced from PubChem (CID 132596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).