trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate

C37H30O6 — CID 132820007

IUPACtrimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)=C(C(=O)OC)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O6/c1-41-35(38)32-28(24-16-8-4-9-17-24)29(25-18-10-5-11-19-25)33(36(39)42-2)31(27-22-14-7-15-23-27)34(37(40)43-3)30(32)26-20-12-6-13-21-26/h4-23,34H,1-3H3
InChIKeyNDLLWBMGBPYDDR-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.65
Rot. Bonds7

About trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate

trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate (PubChem CID 132820007) has the molecular formula C37H30O6 and a molecular weight of 570.64 g/mol. Its IUPAC name is trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
PubChem CID132820007
Molecular FormulaC37H30O6
Molecular Weight570.64 g/mol
Exact Mass570.20
IUPAC Nametrimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)=C(C(=O)OC)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O6/c1-41-35(38)32-28(24-16-8-4-9-17-24)29(25-18-10-5-11-19-25)33(36(39)42-2)31(27-22-14-7-15-23-27)34(37(40)43-3)30(32)26-20-12-6-13-21-26/h4-23,34H,1-3H3
InChIKeyNDLLWBMGBPYDDR-UHFFFAOYSA-N
XLogP6.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
methyl 2,3,4,5-tetraphenylcyclohexa-2,4-diene-1-carboxylate
CID 134900005
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
methyl 4-oxo-2,3-diphenylcyclohex-2-ene-1-carboxylate
CID 102218847
methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 11610608
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate
CID 102593093
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
1,1'-biphenyl;methyl furan-2-carboxylate
CID 159970386

Frequently Asked Questions

What is the IUPAC name of trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate?
The IUPAC name of trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate (CID 132820007) is trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate is COC(=O)C1=C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)=C(C(=O)OC)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate?
The InChIKey is NDLLWBMGBPYDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O6/c1-41-35(38)32-28(24-16-8-4-9-17-24)29(25-18-10-5-11-19-25)33(36(39)42-2)31(27-22-14-7-15-23-27)34(37(40)43-3)30(32)26-20-12-6-13-21-26/h4-23,34H,1-3H3.
What are the key properties of trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate?
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate has a molecular weight of 570.64 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate is sourced from PubChem (CID 132820007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).