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

C30H26I2O4 — CID 165391087

IUPACbis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(I)ccc(c5ccc(I)c1c52)c43
InChIInChI=1S/C30H26I2O4/c1-15(2)13-35-29(33)21-7-5-17-18-6-8-22(30(34)36-14-16(3)4)28-24(32)12-10-20(26(18)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16H,13-14H2,1-4H3
InChIKeyCFQWSQTXSHLNPV-UHFFFAOYSA-N
MW704.34 g/mol
LogP8.57
Rot. Bonds6

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

bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate (PubChem CID 165391087) has the molecular formula C30H26I2O4 and a molecular weight of 704.34 g/mol. Its IUPAC name is bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
PubChem CID165391087
Molecular FormulaC30H26I2O4
Molecular Weight704.34 g/mol
Exact Mass703.99
IUPAC Namebis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(I)ccc(c5ccc(I)c1c52)c43
InChIInChI=1S/C30H26I2O4/c1-15(2)13-35-29(33)21-7-5-17-18-6-8-22(30(34)36-14-16(3)4)28-24(32)12-10-20(26(18)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16H,13-14H2,1-4H3
InChIKeyCFQWSQTXSHLNPV-UHFFFAOYSA-N
XLogP8.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.34
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
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
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate (CID 165391087) is bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate is CC(C)COC(=O)c1ccc2c3ccc(C(=O)OCC(C)C)c4c(I)ccc(c5ccc(I)c1c52)c43.
What is the InChIKey of bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate?
The InChIKey is CFQWSQTXSHLNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26I2O4/c1-15(2)13-35-29(33)21-7-5-17-18-6-8-22(30(34)36-14-16(3)4)28-24(32)12-10-20(26(18)28)19-9-11-23(31)27(21)25(17)19/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate?
bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate has a molecular weight of 704.34 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate is sourced from PubChem (CID 165391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).