bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride

C104H68Cl2Cu2F12N16O4 — CID 139138462

About bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride

bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride (PubChem CID 139138462) has the molecular formula C104H68Cl2Cu2F12N16O4 and a molecular weight of 2031.77 g/mol. Its IUPAC name is bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride.

Molecular Properties

• Compound Name: bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride
• PubChem CID: 139138462
• Molecular Formula: C104H68Cl2Cu2F12N16O4
• Molecular Weight: 2031.77 g/mol
• Exact Mass: 2028.34
• IUPAC Name: bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.[Cl-].[Cl-].[Cu+].[Cu+]
• InChI: InChI=1S/4C26H17F3N4O.2ClH.2Cu/c4*27-26(28,29)19-9-11-20(12-10-19)31-25(34)32-21-5-1-3-18(15-21)22-13-8-17-7-6-16-4-2-14-30-23(16)24(17)33-22;;;;/h4*1-15H,(H2,31,32,34);2*1H;;/q;;;;;;2*+1/p-2
• InChIKey: RWUDBPOKOJWIIV-UHFFFAOYSA-L
• XLogP: 22.45
• TPSA: 267.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.77
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride?

The IUPAC name of bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride (CID 139138462) is bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride.

What is the SMILES notation for bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride?

The canonical SMILES for bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2ccc3ccc4cccnc4c3n2)c1.[Cl-].[Cl-].[Cu+].[Cu+].

What is the InChIKey of bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride?

The InChIKey is RWUDBPOKOJWIIV-UHFFFAOYSA-L. The full InChI is InChI=1S/4C26H17F3N4O.2ClH.2Cu/c4*27-26(28,29)19-9-11-20(12-10-19)31-25(34)32-21-5-1-3-18(15-21)22-13-8-17-7-6-16-4-2-14-30-23(16)24(17)33-22;;;;/h4*1-15H,(H2,31,32,34);2*1H;;/q;;;;;;2*+1/p-2.

What are the key properties of bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride?

bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride has a molecular weight of 2031.77 g/mol, XLogP of 22.45, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(copper(1+));tetrakis(1-[3-(1,10-phenanthrolin-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea);dichloride is sourced from PubChem (CID 139138462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).