dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate

C34H26O4 — CID 635619

IUPACdimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H26O4/c1-37-33(35)31-29(25-19-11-5-12-20-25)27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)30(32(31)34(36)38-2)26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyJKLYQGQCMNPZSJ-UHFFFAOYSA-N
MW498.58 g/mol
LogP7.93
Rot. Bonds6

About dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate

dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate (PubChem CID 635619) has the molecular formula C34H26O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate
PubChem CID635619
Molecular FormulaC34H26O4
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Namedimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H26O4/c1-37-33(35)31-29(25-19-11-5-12-20-25)27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)30(32(31)34(36)38-2)26-21-13-6-14-22-26/h3-22H,1-2H3
InChIKeyJKLYQGQCMNPZSJ-UHFFFAOYSA-N
XLogP7.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Dibenzyl phthalate
CID 220773
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
Cobaltous 2-naphthenic acid
CID 14048876
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
Dimethyl 4-methylphthalate
CID 88370
Magnesium naphthenate
CID 21264818
Lead naphthenates
CID 25021832
Calcium naphthenate
CID 20138397
Naphthalene-1-carbonyl naphthalene-1-carboxylate
CID 350399
Tetraphenylphthalic anhydride
CID 78478

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate (CID 635619) is dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate?
The InChIKey is JKLYQGQCMNPZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O4/c1-37-33(35)31-29(25-19-11-5-12-20-25)27(23-15-7-3-8-16-23)28(24-17-9-4-10-18-24)30(32(31)34(36)38-2)26-21-13-6-14-22-26/h3-22H,1-2H3.
What are the key properties of dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate?
dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate has a molecular weight of 498.58 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,5,6-tetraphenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 635619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).