bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate

C30H28O6 — CID 165391085

IUPACbis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(O)c4c(C(=O)OCC(C)C)ccc(c5ccc(O)c1c52)c43
InChIInChI=1S/C30H28O6/c1-15(2)13-35-29(33)21-7-5-17-20-10-12-24(32)28-22(30(34)36-14-16(3)4)8-6-18(26(20)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16,31-32H,13-14H2,1-4H3
InChIKeyXALOCXDUPOJQJQ-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.77
Rot. Bonds6

About bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate

bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate (PubChem CID 165391085) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
PubChem CID165391085
Molecular FormulaC30H28O6
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Namebis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(O)c4c(C(=O)OCC(C)C)ccc(c5ccc(O)c1c52)c43
InChIInChI=1S/C30H28O6/c1-15(2)13-35-29(33)21-7-5-17-20-10-12-24(32)28-22(30(34)36-14-16(3)4)8-6-18(26(20)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16,31-32H,13-14H2,1-4H3
InChIKeyXALOCXDUPOJQJQ-UHFFFAOYSA-N
XLogP6.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
CID 165391087
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
2-methylpropyl 3,5-dihydroxynaphthalene-2-carboxylate
CID 18787642
2-methylpropyl 5-ethynyl-2-hydroxybenzoate
CID 150394900
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-methoxy-4-methylbenzoate
CID 141306404

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate (CID 165391085) is bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate is CC(C)COC(=O)c1ccc2c3ccc(O)c4c(C(=O)OCC(C)C)ccc(c5ccc(O)c1c52)c43.
What is the InChIKey of bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate?
The InChIKey is XALOCXDUPOJQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O6/c1-15(2)13-35-29(33)21-7-5-17-20-10-12-24(32)28-22(30(34)36-14-16(3)4)8-6-18(26(20)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16,31-32H,13-14H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate?
bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate has a molecular weight of 484.55 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate is sourced from PubChem (CID 165391085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).