2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one

C27H17F6NO2 — CID 54586084

IUPAC2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H17F6NO2/c28-26(29,30)25(36,27(31,32)33)19-11-12-23-22(14-19)20-7-3-4-8-21(20)24(35)34(23)15-16-9-10-17-5-1-2-6-18(17)13-16/h1-14,36H,15H2
InChIKeySNUBGTSSORCULQ-UHFFFAOYSA-N
MW501.43 g/mol
LogP6.67
Rot. Bonds3

About 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one

2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one (PubChem CID 54586084) has the molecular formula C27H17F6NO2 and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one
PubChem CID54586084
Molecular FormulaC27H17F6NO2
Molecular Weight501.43 g/mol
Exact Mass501.12
IUPAC Name2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H17F6NO2/c28-26(29,30)25(36,27(31,32)33)19-11-12-23-22(14-19)20-7-3-4-8-21(20)24(35)34(23)15-16-9-10-17-5-1-2-6-18(17)13-16/h1-14,36H,15H2
InChIKeySNUBGTSSORCULQ-UHFFFAOYSA-N
XLogP6.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one (CID 54586084) is 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one is O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccc2ccccc2c1.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one?
The InChIKey is SNUBGTSSORCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6NO2/c28-26(29,30)25(36,27(31,32)33)19-11-12-23-22(14-19)20-7-3-4-8-21(20)24(35)34(23)15-16-9-10-17-5-1-2-6-18(17)13-16/h1-14,36H,15H2.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one?
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one has a molecular weight of 501.43 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one is sourced from PubChem (CID 54586084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).