tetradecyl coronene-1-carboxylate

C39H40O2 — CID 141183394

IUPACtetradecyl coronene-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C39H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-41-39(40)32-25-30-21-20-28-17-15-26-14-16-27-18-19-29-22-23-31(32)38-36(29)34(27)33(26)35(28)37(30)38/h14-23,25H,2-13,24H2,1H3
InChIKeyBVDTYSDOBDQBDQ-UHFFFAOYSA-N
MW540.75 g/mol
LogP11.78
Rot. Bonds14

About tetradecyl coronene-1-carboxylate

tetradecyl coronene-1-carboxylate (PubChem CID 141183394) has the molecular formula C39H40O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is tetradecyl coronene-1-carboxylate.

Molecular Properties

Compound Nametetradecyl coronene-1-carboxylate
PubChem CID141183394
Molecular FormulaC39H40O2
Molecular Weight540.75 g/mol
Exact Mass540.30
IUPAC Nametetradecyl coronene-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C39H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-41-39(40)32-25-30-21-20-28-17-15-26-14-16-27-18-19-29-22-23-31(32)38-36(29)34(27)33(26)35(28)37(30)38/h14-23,25H,2-13,24H2,1H3
InChIKeyBVDTYSDOBDQBDQ-UHFFFAOYSA-N
XLogP11.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
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
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
CID 141490104
hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754298
hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754608
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of tetradecyl coronene-1-carboxylate?
The IUPAC name of tetradecyl coronene-1-carboxylate (CID 141183394) is tetradecyl coronene-1-carboxylate.
What is the SMILES notation for tetradecyl coronene-1-carboxylate?
The canonical SMILES for tetradecyl coronene-1-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of tetradecyl coronene-1-carboxylate?
The InChIKey is BVDTYSDOBDQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-41-39(40)32-25-30-21-20-28-17-15-26-14-16-27-18-19-29-22-23-31(32)38-36(29)34(27)33(26)35(28)37(30)38/h14-23,25H,2-13,24H2,1H3.
What are the key properties of tetradecyl coronene-1-carboxylate?
tetradecyl coronene-1-carboxylate has a molecular weight of 540.75 g/mol, XLogP of 11.78, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl coronene-1-carboxylate is sourced from PubChem (CID 141183394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).