4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate

C38H26O4 — CID 101008536

IUPAC4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
SMILESO=C(OCCCCOC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H26O4/c39-37(31-19-15-27-11-9-23-5-3-7-25-13-17-29(31)35(27)33(23)25)41-21-1-2-22-42-38(40)32-20-16-28-12-10-24-6-4-8-26-14-18-30(32)36(28)34(24)26/h3-20H,1-2,21-22H2
InChIKeyGLRAIUJWXIWGAG-UHFFFAOYSA-N
MW546.62 g/mol
LogP9.28
Rot. Bonds7

About 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate

4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate (PubChem CID 101008536) has the molecular formula C38H26O4 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate.

Molecular Properties

Compound Name4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
PubChem CID101008536
Molecular FormulaC38H26O4
Molecular Weight546.62 g/mol
Exact Mass546.18
IUPAC Name4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
SMILESO=C(OCCCCOC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C38H26O4/c39-37(31-19-15-27-11-9-23-5-3-7-25-13-17-29(31)35(27)33(23)25)41-21-1-2-22-42-38(40)32-20-16-28-12-10-24-6-4-8-26-14-18-30(32)36(28)34(24)26/h3-20H,1-2,21-22H2
InChIKeyGLRAIUJWXIWGAG-UHFFFAOYSA-N
XLogP9.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 59.28
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_3', 'substructure': 'N/A'}

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Related Compounds

benzyl pyrene-1-carboxylate
CID 71374749
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
tetradecyl coronene-1-carboxylate
CID 141183394
pyrene-1-carbonyl bromide
CID 175286492
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786

Frequently Asked Questions

What is the IUPAC name of 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate?
The IUPAC name of 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate (CID 101008536) is 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate.
What is the SMILES notation for 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate?
The canonical SMILES for 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate is O=C(OCCCCOC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate?
The InChIKey is GLRAIUJWXIWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O4/c39-37(31-19-15-27-11-9-23-5-3-7-25-13-17-29(31)35(27)33(23)25)41-21-1-2-22-42-38(40)32-20-16-28-12-10-24-6-4-8-26-14-18-30(32)36(28)34(24)26/h3-20H,1-2,21-22H2.
What are the key properties of 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate?
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate is sourced from PubChem (CID 101008536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).