9-(diphenoxymethyl)phenanthrene

C27H20O2 — CID 140773859

IUPAC9-(diphenoxymethyl)phenanthrene
SMILESc1ccc(OC(Oc2ccccc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H20O2/c1-3-12-21(13-4-1)28-27(29-22-14-5-2-6-15-22)26-19-20-11-7-8-16-23(20)24-17-9-10-18-25(24)26/h1-19,27H
InChIKeyHSGMAKQEPNRYJJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP7.15
Rot. Bonds5

About 9-(diphenoxymethyl)phenanthrene

9-(diphenoxymethyl)phenanthrene (PubChem CID 140773859) has the molecular formula C27H20O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 9-(diphenoxymethyl)phenanthrene.

Molecular Properties

Compound Name9-(diphenoxymethyl)phenanthrene
PubChem CID140773859
Molecular FormulaC27H20O2
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name9-(diphenoxymethyl)phenanthrene
SMILESc1ccc(OC(Oc2ccccc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C27H20O2/c1-3-12-21(13-4-1)28-27(29-22-14-5-2-6-15-22)26-19-20-11-7-8-16-23(20)24-17-9-10-18-25(24)26/h1-19,27H
InChIKeyHSGMAKQEPNRYJJ-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(1-methoxyethyl)phenanthrene
CID 59800346
(3-methoxyphenyl)-phenanthren-9-ylmethanol
CID 72942494
2-amino-2-phenanthren-9-ylethanol
CID 77130155
(1R)-N-[(1R)-1-phenanthren-9-ylethyl]-1-phenylethanamine
CID 102238248
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
phenanthren-9-yloxy(triphenyl)phosphanium
CID 139734815
9-(phenoxymethyl)phenanthrene
CID 10265899
6-propan-2-ylbenzo[a]anthracene
CID 90474215
1-(diphenoxymethyl)-2-methoxynaphthalene
CID 140773856
(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
(1R)-2,2-dimethyl-1-phenanthren-9-ylpropan-1-amine;hydrochloride
CID 171250653

Frequently Asked Questions

What is the IUPAC name of 9-(diphenoxymethyl)phenanthrene?
The IUPAC name of 9-(diphenoxymethyl)phenanthrene (CID 140773859) is 9-(diphenoxymethyl)phenanthrene.
What is the SMILES notation for 9-(diphenoxymethyl)phenanthrene?
The canonical SMILES for 9-(diphenoxymethyl)phenanthrene is c1ccc(OC(Oc2ccccc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9-(diphenoxymethyl)phenanthrene?
The InChIKey is HSGMAKQEPNRYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O2/c1-3-12-21(13-4-1)28-27(29-22-14-5-2-6-15-22)26-19-20-11-7-8-16-23(20)24-17-9-10-18-25(24)26/h1-19,27H.
What are the key properties of 9-(diphenoxymethyl)phenanthrene?
9-(diphenoxymethyl)phenanthrene has a molecular weight of 376.46 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(diphenoxymethyl)phenanthrene is sourced from PubChem (CID 140773859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).