10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol

C20H11ClF3N3O — CID 135718513

IUPAC10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol
SMILESOc1c(/N=N/c2ncc(C(F)(F)F)cc2Cl)c2ccccc2c2ccccc12
InChIInChI=1S/C20H11ClF3N3O/c21-16-9-11(20(22,23)24)10-25-19(16)27-26-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18(17)28/h1-10,28H/b27-26+
InChIKeyDBJKQBZFWVHIKE-CYYJNZCTSA-N
MW401.78 g/mol
LogP7.18
Rot. Bonds2

About 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol

10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol (PubChem CID 135718513) has the molecular formula C20H11ClF3N3O and a molecular weight of 401.78 g/mol. Its IUPAC name is 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol.

Molecular Properties

Compound Name10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol
PubChem CID135718513
Molecular FormulaC20H11ClF3N3O
Molecular Weight401.78 g/mol
Exact Mass401.05
IUPAC Name10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol
SMILESOc1c(/N=N/c2ncc(C(F)(F)F)cc2Cl)c2ccccc2c2ccccc12
InChIInChI=1S/C20H11ClF3N3O/c21-16-9-11(20(22,23)24)10-25-19(16)27-26-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18(17)28/h1-10,28H/b27-26+
InChIKeyDBJKQBZFWVHIKE-CYYJNZCTSA-N
XLogP7.18
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.78
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-Pyridylazo)-1-naphthol
CID 2831996
1-(2-Pyridylazo)-2-naphthol
CID 6825
1-{(E)-[(5-chloropyridin-2-yl)imino]methyl}-2-naphthol
CID 710273
9-Phenanthrenol, 10-[2-(2-pyrimidinyl)diazenyl]-
CID 106359
10-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;ZINC
CID 135718512
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]naphthalen-2-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;ZINC
CID 135718532
1-(3-Chloro-5-(trifluoro-methyl)-2-pyridylazo)-2-naphthol
CID 135718533
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]naphthalen-2-ol;copper;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol
CID 135718535
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel
CID 135718536
1-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;ZINC
CID 135718537
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;nickel
CID 135718540
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]-5-(diethylamino)phenol;1-[(3,5-dichloro-2-pyridinyl)diazenyl]naphthalen-2-ol;ZINC
CID 135718542

Frequently Asked Questions

What is the IUPAC name of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol?
The IUPAC name of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol (CID 135718513) is 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol.
What is the SMILES notation for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol?
The canonical SMILES for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol is Oc1c(/N=N/c2ncc(C(F)(F)F)cc2Cl)c2ccccc2c2ccccc12.
What is the InChIKey of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol?
The InChIKey is DBJKQBZFWVHIKE-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H11ClF3N3O/c21-16-9-11(20(22,23)24)10-25-19(16)27-26-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18(17)28/h1-10,28H/b27-26+.
What are the key properties of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol?
10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol has a molecular weight of 401.78 g/mol, XLogP of 7.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol is sourced from PubChem (CID 135718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).