10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol

C26H16F3N3O2 — CID 135718517

IUPAC10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol
SMILESOc1c(/N=N/c2cccc(Oc3ccc(C(F)(F)F)cc3)n2)c2ccccc2c2ccccc12
InChIInChI=1S/C26H16F3N3O2/c27-26(28,29)16-12-14-17(15-13-16)34-23-11-5-10-22(30-23)31-32-24-20-8-3-1-6-18(20)19-7-2-4-9-21(19)25(24)33/h1-15,33H/b32-31+
InChIKeyPHTBYEOADIUOLU-QNEJGDQOSA-N
MW459.43 g/mol
LogP8.32
Rot. Bonds4

About 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol

10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol (PubChem CID 135718517) has the molecular formula C26H16F3N3O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol.

Molecular Properties

Compound Name10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol
PubChem CID135718517
Molecular FormulaC26H16F3N3O2
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Name10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol
SMILESOc1c(/N=N/c2cccc(Oc3ccc(C(F)(F)F)cc3)n2)c2ccccc2c2ccccc12
InChIInChI=1S/C26H16F3N3O2/c27-26(28,29)16-12-14-17(15-13-16)34-23-11-5-10-22(30-23)31-32-24-20-8-3-1-6-18(20)19-7-2-4-9-21(19)25(24)33/h1-15,33H/b32-31+
InChIKeyPHTBYEOADIUOLU-QNEJGDQOSA-N
XLogP8.32
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol?
The IUPAC name of 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol (CID 135718517) is 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol.
What is the SMILES notation for 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol?
The canonical SMILES for 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol is Oc1c(/N=N/c2cccc(Oc3ccc(C(F)(F)F)cc3)n2)c2ccccc2c2ccccc12.
What is the InChIKey of 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol?
The InChIKey is PHTBYEOADIUOLU-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H16F3N3O2/c27-26(28,29)16-12-14-17(15-13-16)34-23-11-5-10-22(30-23)31-32-24-20-8-3-1-6-18(20)19-7-2-4-9-21(19)25(24)33/h1-15,33H/b32-31+.
What are the key properties of 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol?
10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol has a molecular weight of 459.43 g/mol, XLogP of 8.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[6-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]diazenyl]phenanthren-9-ol is sourced from PubChem (CID 135718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).