2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate

C42H36CuF6N4P — CID 139168756

IUPAC2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate
SMILESCc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.F[P-](F)(F)(F)(F)F.[Cu+].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N2.C12H8N2.Cu.F6P/c1-17-13-19(3)27(20(4)14-17)25-11-9-23-7-8-24-10-12-26(32-30(24)29(23)31-25)28-21(5)15-18(2)16-22(28)6;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;1-7(2,3,4,5)6/h7-16H,1-6H3;1-8H;;/q;;+1;-1
InChIKeyCAPCRZIUCQEBHM-UHFFFAOYSA-N
MW805.29 g/mol
LogP14.13
Rot. Bonds2

About 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate

2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate (PubChem CID 139168756) has the molecular formula C42H36CuF6N4P and a molecular weight of 805.29 g/mol. Its IUPAC name is 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate.

Molecular Properties

Compound Name2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate
PubChem CID139168756
Molecular FormulaC42H36CuF6N4P
Molecular Weight805.29 g/mol
Exact Mass804.19
IUPAC Name2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate
SMILESCc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.F[P-](F)(F)(F)(F)F.[Cu+].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H28N2.C12H8N2.Cu.F6P/c1-17-13-19(3)27(20(4)14-17)25-11-9-23-7-8-24-10-12-26(32-30(24)29(23)31-25)28-21(5)15-18(2)16-22(28)6;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;1-7(2,3,4,5)6/h7-16H,1-6H3;1-8H;;/q;;+1;-1
InChIKeyCAPCRZIUCQEBHM-UHFFFAOYSA-N
XLogP14.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.29
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,10-phenanthroline);ruthenium(2+);dihexafluorophosphate
CID 175753824
2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 144635240
2-phenyl-3-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 175385817
2-methyl-6-(6-methyl-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium(1+);dihexafluorophosphate
CID 11355044
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
bis(2,3-dimethyl-1,10-phenanthroline);hydrate
CID 174743751
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(1,10-phenanthroline);ruthenium
CID 155747317
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate?
The IUPAC name of 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate (CID 139168756) is 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate.
What is the SMILES notation for 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate?
The canonical SMILES for 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate is Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.F[P-](F)(F)(F)(F)F.[Cu+].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate?
The InChIKey is CAPCRZIUCQEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2.C12H8N2.Cu.F6P/c1-17-13-19(3)27(20(4)14-17)25-11-9-23-7-8-24-10-12-26(32-30(24)29(23)31-25)28-21(5)15-18(2)16-22(28)6;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;1-7(2,3,4,5)6/h7-16H,1-6H3;1-8H;;/q;;+1;-1.
What are the key properties of 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate?
2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate has a molecular weight of 805.29 g/mol, XLogP of 14.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline;copper(1+);1,10-phenanthroline;hexafluorophosphate is sourced from PubChem (CID 139168756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).