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

C39H22Cl3F3N6O2Zn — CID 135718512

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

10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc (PubChem CID 135718512) has the molecular formula C39H22Cl3F3N6O2Zn and a molecular weight of 835.39 g/mol. Its IUPAC name is 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc.

Molecular Properties

• Compound Name: 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc
• PubChem CID: 135718512
• Molecular Formula: C39H22Cl3F3N6O2Zn
• Molecular Weight: 835.39 g/mol
• Exact Mass: 832.01
• IUPAC Name: 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc
• SMILES: Oc1c(/N=N/c2ncc(C(F)(F)F)cc2Cl)c2ccccc2c2ccccc12.Oc1c(/N=N/c2ncc(Cl)cc2Cl)c2ccccc2c2ccccc12.[Zn]
• InChI: InChI=1S/C20H11ClF3N3O.C19H11Cl2N3O.Zn/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;20-11-9-16(21)19(22-10-11)24-23-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18(17)25;/h1-10,28H;1-10,25H;/b27-26+;24-23+
• InChIKey: XFBRDQJYYVGSKN-BCGPBAODSA-N
• XLogP: 13.99
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.39
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc?

The IUPAC name of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc (CID 135718512) is 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc.

What is the SMILES notation for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc?

The canonical SMILES for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc is Oc1c(/N=N/c2ncc(C(F)(F)F)cc2Cl)c2ccccc2c2ccccc12.Oc1c(/N=N/c2ncc(Cl)cc2Cl)c2ccccc2c2ccccc12.[Zn].

What is the InChIKey of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc?

The InChIKey is XFBRDQJYYVGSKN-BCGPBAODSA-N. The full InChI is InChI=1S/C20H11ClF3N3O.C19H11Cl2N3O.Zn/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;20-11-9-16(21)19(22-10-11)24-23-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)18(17)25;/h1-10,28H;1-10,25H;/b27-26+;24-23+;.

What are the key properties of 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc?

10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc has a molecular weight of 835.39 g/mol, XLogP of 13.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]diazenyl]phenanthren-9-ol;10-[(3,5-dichloro-2-pyridinyl)diazenyl]phenanthren-9-ol;zinc is sourced from PubChem (CID 135718512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).