2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride

C23H23FO — CID 174900500

IUPAC2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
SMILESC1=CCOC=C1.F.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H6O.FH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,5H2;1H
InChIKeyIGVLMUCBQMUWEY-UHFFFAOYSA-N
MW334.43 g/mol
LogP6.11
Rot. Bonds

About 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride

2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride (PubChem CID 174900500) has the molecular formula C23H23FO and a molecular weight of 334.43 g/mol. Its IUPAC name is 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride.

Molecular Properties

Compound Name2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
PubChem CID174900500
Molecular FormulaC23H23FO
Molecular Weight334.43 g/mol
Exact Mass334.17
IUPAC Name2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
SMILESC1=CCOC=C1.F.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H6O.FH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,5H2;1H
InChIKeyIGVLMUCBQMUWEY-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride?
The IUPAC name of 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride (CID 174900500) is 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride.
What is the SMILES notation for 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride?
The canonical SMILES for 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride is C1=CCOC=C1.F.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride?
The InChIKey is IGVLMUCBQMUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H6O.FH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-6-5-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,5H2;1H.
What are the key properties of 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride?
2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride has a molecular weight of 334.43 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride is sourced from PubChem (CID 174900500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).