phenol;1,2,3,4-tetrahydrochrysene

C24H22O — CID 174851188

IUPACphenol;1,2,3,4-tetrahydrochrysene
SMILESOc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C6H6O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-6-4-2-1-3-5-6/h1,3,5,7,9-12H,2,4,6,8H2;1-5,7H
InChIKeyFZGCDEYPZHFNFU-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.26
Rot. Bonds

About phenol;1,2,3,4-tetrahydrochrysene

phenol;1,2,3,4-tetrahydrochrysene (PubChem CID 174851188) has the molecular formula C24H22O and a molecular weight of 326.44 g/mol. Its IUPAC name is phenol;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namephenol;1,2,3,4-tetrahydrochrysene
PubChem CID174851188
Molecular FormulaC24H22O
Molecular Weight326.44 g/mol
Exact Mass326.17
IUPAC Namephenol;1,2,3,4-tetrahydrochrysene
SMILESOc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C6H6O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-6-4-2-1-3-5-6/h1,3,5,7,9-12H,2,4,6,8H2;1-5,7H
InChIKeyFZGCDEYPZHFNFU-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.26
H-Bond Donors ≤ 51
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 phenol;1,2,3,4-tetrahydrochrysene?
The IUPAC name of phenol;1,2,3,4-tetrahydrochrysene (CID 174851188) is phenol;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for phenol;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for phenol;1,2,3,4-tetrahydrochrysene is Oc1ccccc1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of phenol;1,2,3,4-tetrahydrochrysene?
The InChIKey is FZGCDEYPZHFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C6H6O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-6-4-2-1-3-5-6/h1,3,5,7,9-12H,2,4,6,8H2;1-5,7H.
What are the key properties of phenol;1,2,3,4-tetrahydrochrysene?
phenol;1,2,3,4-tetrahydrochrysene has a molecular weight of 326.44 g/mol, XLogP of 6.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174851188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).