11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene

C29H20O — CID 87844442

IUPAC11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
SMILESc1cc2c3c(cccc3c1)C1OC1C2.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C13H10O/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-4-2-6-10-12(8)9(5-1)7-11-13(10)14-11/h1-10H;1-6,11,13H,7H2
InChIKeyXVMOWYNMRNHYMY-UHFFFAOYSA-N
MW384.48 g/mol
LogP7.42
Rot. Bonds

About 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene

11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene (PubChem CID 87844442) has the molecular formula C29H20O and a molecular weight of 384.48 g/mol. Its IUPAC name is 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene.

Molecular Properties

Compound Name11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
PubChem CID87844442
Molecular FormulaC29H20O
Molecular Weight384.48 g/mol
Exact Mass384.15
IUPAC Name11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene
SMILESc1cc2c3c(cccc3c1)C1OC1C2.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C13H10O/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-4-2-6-10-12(8)9(5-1)7-11-13(10)14-11/h1-10H;1-6,11,13H,7H2
InChIKeyXVMOWYNMRNHYMY-UHFFFAOYSA-N
XLogP7.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene?
The IUPAC name of 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene (CID 87844442) is 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene.
What is the SMILES notation for 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene?
The canonical SMILES for 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene is c1cc2c3c(cccc3c1)C1OC1C2.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene?
The InChIKey is XVMOWYNMRNHYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C13H10O/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-8-4-2-6-10-12(8)9(5-1)7-11-13(10)14-11/h1-10H;1-6,11,13H,7H2.
What are the key properties of 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene?
11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene has a molecular weight of 384.48 g/mol, XLogP of 7.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene;pyrene is sourced from PubChem (CID 87844442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).