2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate

C60H44O4 — CID 167097145

IUPAC2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
SMILESCC(C)COC(=O)c1ccc2c3cccc4c(-c5ccc6cc(-c7ccc8c9cccc%10c(C(=O)OCC(C)C)ccc(c%11cccc7c%118)c%109)ccc6c5)ccc(c5cccc1c25)c43
InChIInChI=1S/C60H44O4/c1-33(2)31-63-59(61)53-27-25-51-43-11-5-9-41-39(21-23-49(55(41)43)45-13-7-15-47(53)57(45)51)37-19-17-36-30-38(20-18-35(36)29-37)40-22-24-50-46-14-8-16-48-54(60(62)64-32-34(3)4)28-26-52(58(46)48)44-12-6-10-42(40)56(44)50/h5-30,33-34H,31-32H2,1-4H3
InChIKeyCQGJDLIKOJFGQI-UHFFFAOYSA-N
MW829.01 g/mol
LogP15.90
Rot. Bonds8

About 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate

2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate (PubChem CID 167097145) has the molecular formula C60H44O4 and a molecular weight of 829.01 g/mol. Its IUPAC name is 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
PubChem CID167097145
Molecular FormulaC60H44O4
Molecular Weight829.01 g/mol
Exact Mass828.32
IUPAC Name2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
SMILESCC(C)COC(=O)c1ccc2c3cccc4c(-c5ccc6cc(-c7ccc8c9cccc%10c(C(=O)OCC(C)C)ccc(c%11cccc7c%118)c%109)ccc6c5)ccc(c5cccc1c25)c43
InChIInChI=1S/C60H44O4/c1-33(2)31-63-59(61)53-27-25-51-43-11-5-9-41-39(21-23-49(55(41)43)45-13-7-15-47(53)57(45)51)37-19-17-36-30-38(20-18-35(36)29-37)40-22-24-50-46-14-8-16-48-54(60(62)64-32-34(3)4)28-26-52(58(46)48)44-12-6-10-42(40)56(44)50/h5-30,33-34H,31-32H2,1-4H3
InChIKeyCQGJDLIKOJFGQI-UHFFFAOYSA-N
XLogP15.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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) 4,10-dihydroxyperylene-3,9-dicarboxylate
CID 165391085
bis(2-methylpropyl) 4,9-diiodoperylene-3,10-dicarboxylate
CID 165391087
dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819
2-methylpropyl 3,5-dihydroxynaphthalene-2-carboxylate
CID 18787642
2-methylpropyl 3-methyl-2-(2-methylpropoxy)benzoate
CID 141402360
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648264
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate
CID 171329113
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate?
The IUPAC name of 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate (CID 167097145) is 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate?
The canonical SMILES for 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate is CC(C)COC(=O)c1ccc2c3cccc4c(-c5ccc6cc(-c7ccc8c9cccc%10c(C(=O)OCC(C)C)ccc(c%11cccc7c%118)c%109)ccc6c5)ccc(c5cccc1c25)c43.
What is the InChIKey of 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate?
The InChIKey is CQGJDLIKOJFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44O4/c1-33(2)31-63-59(61)53-27-25-51-43-11-5-9-41-39(21-23-49(55(41)43)45-13-7-15-47(53)57(45)51)37-19-17-36-30-38(20-18-35(36)29-37)40-22-24-50-46-14-8-16-48-54(60(62)64-32-34(3)4)28-26-52(58(46)48)44-12-6-10-42(40)56(44)50/h5-30,33-34H,31-32H2,1-4H3.
What are the key properties of 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate?
2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate has a molecular weight of 829.01 g/mol, XLogP of 15.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate is sourced from PubChem (CID 167097145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).