1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione

C42H34O2 — CID 3770054

IUPAC1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
SMILESO=C(CCCCCCCCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C42H34O2/c43-37(34-25-32-19-17-27-9-7-10-28-18-20-33(26-34)41(32)39(27)28)13-5-3-1-2-4-6-14-38(44)35-23-21-31-16-15-29-11-8-12-30-22-24-36(35)42(31)40(29)30/h7-12,15-26H,1-6,13-14H2
InChIKeyJVIUAPSNIKFFOV-UHFFFAOYSA-N
MW570.73 g/mol
LogP11.67
Rot. Bonds11

About 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione

1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione (PubChem CID 3770054) has the molecular formula C42H34O2 and a molecular weight of 570.73 g/mol. Its IUPAC name is 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione.

Molecular Properties

Compound Name1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
PubChem CID3770054
Molecular FormulaC42H34O2
Molecular Weight570.73 g/mol
Exact Mass570.26
IUPAC Name1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione
SMILESO=C(CCCCCCCCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C42H34O2/c43-37(34-25-32-19-17-27-9-7-10-28-18-20-33(26-34)41(32)39(27)28)13-5-3-1-2-4-6-14-38(44)35-23-21-31-16-15-29-11-8-12-30-22-24-36(35)42(31)40(29)30/h7-12,15-26H,1-6,13-14H2
InChIKeyJVIUAPSNIKFFOV-UHFFFAOYSA-N
XLogP11.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 511.67
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_3', 'substructure': 'N/A'}

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Related Compounds

methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
pyrene-1-carbonyl bromide
CID 175286492
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
4-(pyrene-1-carbonyloxy)butyl pyrene-1-carboxylate
CID 101008536
pyrene-4-carbonyl chloride
CID 71349063
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
1-naphthalen-1-yldodecan-1-one
CID 3424169
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
1-(1,2-dihydroacenaphthylen-5-yl)heptan-1-one
CID 114939059
ethyl (2-oxo-2-pyren-1-ylethyl) carbonate
CID 121301516
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
N-hexylpyrene-1-carboxamide
CID 15111775

Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione?
The IUPAC name of 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione (CID 3770054) is 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione.
What is the SMILES notation for 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione?
The canonical SMILES for 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione is O=C(CCCCCCCCC(=O)c1ccc2ccc3cccc4ccc1c2c34)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione?
The InChIKey is JVIUAPSNIKFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O2/c43-37(34-25-32-19-17-27-9-7-10-28-18-20-33(26-34)41(32)39(27)28)13-5-3-1-2-4-6-14-38(44)35-23-21-31-16-15-29-11-8-12-30-22-24-36(35)42(31)40(29)30/h7-12,15-26H,1-6,13-14H2.
What are the key properties of 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione?
1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione has a molecular weight of 570.73 g/mol, XLogP of 11.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-yl-10-pyren-2-yldecane-1,10-dione is sourced from PubChem (CID 3770054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).