tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate

C30H30N2O8 — CID 122218204

IUPACtetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)/C(=N/c2c(C)cccc2C)C1=Nc1c(C)cccc1C
InChIInChI=1S/C30H30N2O8/c1-15-11-9-12-16(2)23(15)31-25-21(29(35)39-7)19(27(33)37-5)20(28(34)38-6)22(30(36)40-8)26(25)32-24-17(3)13-10-14-18(24)4/h9-14H,1-8H3/b31-25-,32-26?
InChIKeyZXACEVPFQULQGN-LIPMBRRKSA-N
MW546.58 g/mol
LogP4.06
Rot. Bonds6

About tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate

tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate (PubChem CID 122218204) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate
PubChem CID122218204
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Nametetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)/C(=N/c2c(C)cccc2C)C1=Nc1c(C)cccc1C
InChIInChI=1S/C30H30N2O8/c1-15-11-9-12-16(2)23(15)31-25-21(29(35)39-7)19(27(33)37-5)20(28(34)38-6)22(30(36)40-8)26(25)32-24-17(3)13-10-14-18(24)4/h9-14H,1-8H3/b31-25-,32-26?
InChIKeyZXACEVPFQULQGN-LIPMBRRKSA-N
XLogP4.06
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11918787
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
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methyl 2-methyl-6-methylsulfonylbenzoate
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CID 88887659
CID 88887659
3-methyl-2-nitrosobenzamide
CID 88560942
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
CID 131124191

Frequently Asked Questions

What is the IUPAC name of tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate (CID 122218204) is tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)/C(=N/c2c(C)cccc2C)C1=Nc1c(C)cccc1C.
What is the InChIKey of tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate?
The InChIKey is ZXACEVPFQULQGN-LIPMBRRKSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-15-11-9-12-16(2)23(15)31-25-21(29(35)39-7)19(27(33)37-5)20(28(34)38-6)22(30(36)40-8)26(25)32-24-17(3)13-10-14-18(24)4/h9-14H,1-8H3/b31-25-,32-26?.
What are the key properties of tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate?
tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate has a molecular weight of 546.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 122218204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).