trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate

C32H34O6 — CID 122206064

IUPACtrimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
SMILESCCCCCc1c(C(=O)OC)c(-c2ccccc2)c2c(c1-c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C32H34O6/c1-5-6-9-18-23-26(21-14-10-7-11-15-21)24-19-32(30(34)37-3,31(35)38-4)20-25(24)27(28(23)29(33)36-2)22-16-12-8-13-17-22/h7-8,10-17H,5-6,9,18-20H2,1-4H3
InChIKeyQTFNUAPTLZMVMX-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.97
Rot. Bonds9

About trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate

trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate (PubChem CID 122206064) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
PubChem CID122206064
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Nametrimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
SMILESCCCCCc1c(C(=O)OC)c(-c2ccccc2)c2c(c1-c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C32H34O6/c1-5-6-9-18-23-26(21-14-10-7-11-15-21)24-19-32(30(34)37-3,31(35)38-4)20-25(24)27(28(23)29(33)36-2)22-16-12-8-13-17-22/h7-8,10-17H,5-6,9,18-20H2,1-4H3
InChIKeyQTFNUAPTLZMVMX-UHFFFAOYSA-N
XLogP5.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate?
The IUPAC name of trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate (CID 122206064) is trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate.
What is the SMILES notation for trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate?
The canonical SMILES for trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate is CCCCCc1c(C(=O)OC)c(-c2ccccc2)c2c(c1-c1ccccc1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate?
The InChIKey is QTFNUAPTLZMVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-5-6-9-18-23-26(21-14-10-7-11-15-21)24-19-32(30(34)37-3,31(35)38-4)20-25(24)27(28(23)29(33)36-2)22-16-12-8-13-17-22/h7-8,10-17H,5-6,9,18-20H2,1-4H3.
What are the key properties of trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate?
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate is sourced from PubChem (CID 122206064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).