tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate

C40H44O8 — CID 123503031

IUPACtetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(C(=O)OCC(C)C)ccc(c5ccc(C(=O)OCC(C)C)c1c25)c43
InChIInChI=1S/C40H44O8/c1-21(2)17-45-37(41)29-13-9-25-27-11-15-31(39(43)47-19-23(5)6)36-32(40(44)48-20-24(7)8)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(42)46-18-22(3)4/h9-16,21-24H,17-20H2,1-8H3
InChIKeyXKLQFXHXHYRPJI-UHFFFAOYSA-N
MW652.78 g/mol
LogP8.99
Rot. Bonds12

About tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate

tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate (PubChem CID 123503031) has the molecular formula C40H44O8 and a molecular weight of 652.78 g/mol. Its IUPAC name is tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
PubChem CID123503031
Molecular FormulaC40H44O8
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC Nametetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(C(=O)OCC(C)C)ccc(c5ccc(C(=O)OCC(C)C)c1c25)c43
InChIInChI=1S/C40H44O8/c1-21(2)17-45-37(41)29-13-9-25-27-11-15-31(39(43)47-19-23(5)6)36-32(40(44)48-20-24(7)8)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(42)46-18-22(3)4/h9-16,21-24H,17-20H2,1-8H3
InChIKeyXKLQFXHXHYRPJI-UHFFFAOYSA-N
XLogP8.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
CID 165391087
4,8-dicyano-5-(2-methylpropoxycarbonyl)naphthalene-1-carboxylic acid
CID 141254601
2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
CID 167097145
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
2-methylpropyl 2-methoxy-4-methylbenzoate
CID 141306404
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
CID 141402360
bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate
CID 19980679

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate?
The IUPAC name of tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate (CID 123503031) is tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate.
What is the SMILES notation for tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate?
The canonical SMILES for tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate is CC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(C(=O)OCC(C)C)ccc(c5ccc(C(=O)OCC(C)C)c1c25)c43.
What is the InChIKey of tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate?
The InChIKey is XKLQFXHXHYRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O8/c1-21(2)17-45-37(41)29-13-9-25-27-11-15-31(39(43)47-19-23(5)6)36-32(40(44)48-20-24(7)8)16-12-28(34(27)36)26-10-14-30(35(29)33(25)26)38(42)46-18-22(3)4/h9-16,21-24H,17-20H2,1-8H3.
What are the key properties of tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate?
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate has a molecular weight of 652.78 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 123503031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).