bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate

C38H32O8 — CID 139807819

IUPACbis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate
SMILESCOC1C=CC=CC1(OC)OC(=O)c1ccc2c3cccc4c(C(=O)OC5(OC)C=CC=CC5OC)ccc(c5cccc1c52)c43
InChIInChI=1S/C38H32O8/c1-41-31-15-5-7-21-37(31,43-3)45-35(39)29-19-17-27-24-12-10-14-26-30(36(40)46-38(44-4)22-8-6-16-32(38)42-2)20-18-28(34(24)26)23-11-9-13-25(29)33(23)27/h5-22,31-32H,1-4H3
InChIKeyADHXRHWJLVNLCP-UHFFFAOYSA-N
MW616.67 g/mol
LogP7.02
Rot. Bonds8

About bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate

bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate (PubChem CID 139807819) has the molecular formula C38H32O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate
PubChem CID139807819
Molecular FormulaC38H32O8
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Namebis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate
SMILESCOC1C=CC=CC1(OC)OC(=O)c1ccc2c3cccc4c(C(=O)OC5(OC)C=CC=CC5OC)ccc(c5cccc1c52)c43
InChIInChI=1S/C38H32O8/c1-41-31-15-5-7-21-37(31,43-3)45-35(39)29-19-17-27-24-12-10-14-26-30(36(40)46-38(44-4)22-8-6-16-32(38)42-2)20-18-28(34(24)26)23-11-9-13-25(29)33(23)27/h5-22,31-32H,1-4H3
InChIKeyADHXRHWJLVNLCP-UHFFFAOYSA-N
XLogP7.02
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819
(1-methylcyclopentyl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-carboxylate
CID 177097512
9,10-dimethylperylene-3-carbonyl chloride
CID 59847145
2-methylpropyl 9-[6-[9-(2-methylpropoxycarbonyl)perylen-3-yl]naphthalen-2-yl]perylene-3-carboxylate
CID 167097145
bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
CID 138651009
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
bis(4-pentylphenyl) perylene-3,9-dicarboxylate
CID 118488477
9,10-dicarbamoylperylene-3-carbonyl chloride
CID 87937117
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
CID 174728339
[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone
CID 59978036
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
(4,5-diiodonaphthalene-1-carbonyl) 4,5-diiodonaphthalene-1-carboxylate
CID 162511919

Frequently Asked Questions

What is the IUPAC name of bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate?
The IUPAC name of bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate (CID 139807819) is bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate.
What is the SMILES notation for bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate?
The canonical SMILES for bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate is COC1C=CC=CC1(OC)OC(=O)c1ccc2c3cccc4c(C(=O)OC5(OC)C=CC=CC5OC)ccc(c5cccc1c52)c43.
What is the InChIKey of bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate?
The InChIKey is ADHXRHWJLVNLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O8/c1-41-31-15-5-7-21-37(31,43-3)45-35(39)29-19-17-27-24-12-10-14-26-30(36(40)46-38(44-4)22-8-6-16-32(38)42-2)20-18-28(34(24)26)23-11-9-13-25(29)33(23)27/h5-22,31-32H,1-4H3.
What are the key properties of bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate?
bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate has a molecular weight of 616.67 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,6-dimethoxycyclohexa-2,4-dien-1-yl) perylene-3,9-dicarboxylate is sourced from PubChem (CID 139807819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).