ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one

C52H32Cl16N8O4 — CID 161426071

IUPACethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one
SMILESCC.CC.Cc1c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1C.O=C1N/C(=N\c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C26H14Cl8N4O2.C22H6Cl8N4O2.2C2H6/c1-5-6(2)21(35-23-9-11(25(39)37-23)15(29)19(33)17(31)13(9)27)8(4)22(7(5)3)36-24-10-12(26(40)38-24)16(30)20(34)18(32)14(10)28;23-11-7-9(13(25)17(29)15(11)27)21(35)33-19(7)31-5-1-2-6(4-3-5)32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24;2*1-2/h1-4H3,(H,35,37,39)(H,36,38,40);1-4H,(H,31,33,35)(H,32,34,36);2*1-2H3
InChIKeyVXJJIHIFVAUJDE-UHFFFAOYSA-N
MW1400.13 g/mol
LogP20.40
Rot. Bonds4

About ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one

ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one (PubChem CID 161426071) has the molecular formula C52H32Cl16N8O4 and a molecular weight of 1400.13 g/mol. Its IUPAC name is ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one.

Molecular Properties

Compound Nameethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one
PubChem CID161426071
Molecular FormulaC52H32Cl16N8O4
Molecular Weight1400.13 g/mol
Exact Mass1391.76
IUPAC Nameethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one
SMILESCC.CC.Cc1c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1C.O=C1N/C(=N\c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C26H14Cl8N4O2.C22H6Cl8N4O2.2C2H6/c1-5-6(2)21(35-23-9-11(25(39)37-23)15(29)19(33)17(31)13(9)27)8(4)22(7(5)3)36-24-10-12(26(40)38-24)16(30)20(34)18(32)14(10)28;23-11-7-9(13(25)17(29)15(11)27)21(35)33-19(7)31-5-1-2-6(4-3-5)32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24;2*1-2/h1-4H3,(H,35,37,39)(H,36,38,40);1-4H,(H,31,33,35)(H,32,34,36);2*1-2H3
InChIKeyVXJJIHIFVAUJDE-UHFFFAOYSA-N
XLogP20.40
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.13
LogP ≤ 520.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one?
The IUPAC name of ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one (CID 161426071) is ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one.
What is the SMILES notation for ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one?
The canonical SMILES for ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one is CC.CC.Cc1c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c(/N=C2\NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1C.O=C1N/C(=N\c2ccc(/N=C3\NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c43)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one?
The InChIKey is VXJJIHIFVAUJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl8N4O2.C22H6Cl8N4O2.2C2H6/c1-5-6(2)21(35-23-9-11(25(39)37-23)15(29)19(33)17(31)13(9)27)8(4)22(7(5)3)36-24-10-12(26(40)38-24)16(30)20(34)18(32)14(10)28;23-11-7-9(13(25)17(29)15(11)27)21(35)33-19(7)31-5-1-2-6(4-3-5)32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24;2*1-2/h1-4H3,(H,35,37,39)(H,36,38,40);1-4H,(H,31,33,35)(H,32,34,36);2*1-2H3.
What are the key properties of ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one?
ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one has a molecular weight of 1400.13 g/mol, XLogP of 20.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one;4,5,6,7-tetrachloro-3-[2,3,4,6-tetramethyl-5-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one is sourced from PubChem (CID 161426071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).