anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene

C56H64O4 — CID 174825649

IUPACanthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H38O4.C18H16.C14H10/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1,3,5,7,9-12H,2,4,6,8H2;1-10H
InChIKeyFISRRHONRZACSA-UHFFFAOYSA-N
MW801.12 g/mol
LogP15.59
Rot. Bonds16

About anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene

anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene (PubChem CID 174825649) has the molecular formula C56H64O4 and a molecular weight of 801.12 g/mol. Its IUPAC name is anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Nameanthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
PubChem CID174825649
Molecular FormulaC56H64O4
Molecular Weight801.12 g/mol
Exact Mass800.48
IUPAC Nameanthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H38O4.C18H16.C14H10/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1,3,5,7,9-12H,2,4,6,8H2;1-10H
InChIKeyFISRRHONRZACSA-UHFFFAOYSA-N
XLogP15.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.12
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174870253
butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
CID 174613110
CID 174744465
CID 174744465
CID 174564853
CID 174564853
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
ethyl 1H-indole-2-carboxylate;1,2,3,4-tetrahydrochrysene
CID 174830027
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The IUPAC name of anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene (CID 174825649) is anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene is CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
The InChIKey is FISRRHONRZACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C18H16.C14H10/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3;1,3,5,7,9-12H,2,4,6,8H2;1-10H.
What are the key properties of anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene?
anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene has a molecular weight of 801.12 g/mol, XLogP of 15.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;dioctyl benzene-1,2-dicarboxylate;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174825649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).