pyrene;1,3-xylene

C24H20 — CID 174892551

IUPACpyrene;1,3-xylene
SMILESCc1cccc(C)c1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C8H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-3-5-8(2)6-7/h1-10H;3-6H,1-2H3
InChIKeyLOUZUUHOLAIEGZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP6.89
Rot. Bonds

About pyrene;1,3-xylene

pyrene;1,3-xylene (PubChem CID 174892551) has the molecular formula C24H20 and a molecular weight of 308.42 g/mol. Its IUPAC name is pyrene;1,3-xylene.

Molecular Properties

Compound Namepyrene;1,3-xylene
PubChem CID174892551
Molecular FormulaC24H20
Molecular Weight308.42 g/mol
Exact Mass308.16
IUPAC Namepyrene;1,3-xylene
SMILESCc1cccc(C)c1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C8H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-3-5-8(2)6-7/h1-10H;3-6H,1-2H3
InChIKeyLOUZUUHOLAIEGZ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrene;1,3-xylene?
The IUPAC name of pyrene;1,3-xylene (CID 174892551) is pyrene;1,3-xylene.
What is the SMILES notation for pyrene;1,3-xylene?
The canonical SMILES for pyrene;1,3-xylene is Cc1cccc(C)c1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of pyrene;1,3-xylene?
The InChIKey is LOUZUUHOLAIEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C8H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-7-4-3-5-8(2)6-7/h1-10H;3-6H,1-2H3.
What are the key properties of pyrene;1,3-xylene?
pyrene;1,3-xylene has a molecular weight of 308.42 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;1,3-xylene is sourced from PubChem (CID 174892551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).