copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate

C31H27CuF12N5P2 — CID 139174664

IUPACcopper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate
SMILESCC#N.CCCCC(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C29H24N4.C2H3N.Cu.2F6P/c1-2-3-8-23(24-15-13-21-11-9-19-6-4-17-30-26(19)28(21)32-24)25-16-14-22-12-10-20-7-5-18-31-27(20)29(22)33-25;1-2-3;;2*1-7(2,3,4,5)6/h4-7,9-18,23H,2-3,8H2,1H3;1H3;;;/q;;+2;2*-1
InChIKeyBRFXOUNGWDOFNQ-UHFFFAOYSA-N
MW823.06 g/mol
LogP14.49
Rot. Bonds5

About copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate

copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate (PubChem CID 139174664) has the molecular formula C31H27CuF12N5P2 and a molecular weight of 823.06 g/mol. Its IUPAC name is copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate.

Molecular Properties

Compound Namecopper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate
PubChem CID139174664
Molecular FormulaC31H27CuF12N5P2
Molecular Weight823.06 g/mol
Exact Mass822.08
IUPAC Namecopper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate
SMILESCC#N.CCCCC(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2]
InChIInChI=1S/C29H24N4.C2H3N.Cu.2F6P/c1-2-3-8-23(24-15-13-21-11-9-19-6-4-17-30-26(19)28(21)32-24)25-16-14-22-12-10-20-7-5-18-31-27(20)29(22)33-25;1-2-3;;2*1-7(2,3,4,5)6/h4-7,9-18,23H,2-3,8H2,1H3;1H3;;;/q;;+2;2*-1
InChIKeyBRFXOUNGWDOFNQ-UHFFFAOYSA-N
XLogP14.49
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline
CID 139174663
bis(1,10-phenanthroline);ruthenium(2+);dihexafluorophosphate
CID 175753824
2-heptyl-1,10-phenanthroline
CID 150280165
bis(8-(6-quinolin-8-yl-2-pyridinyl)quinoline);ruthenium(2+);dihexafluorophosphate
CID 139126602
1-quinolin-8-ylhexan-1-amine
CID 105021327
2-(4-butyl-2-pyridinyl)-1,10-phenanthroline
CID 160519522
1,1-bis(1,10-phenanthrolin-2-yl)pentan-1-ol
CID 139174658
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
europium;1,10-phenanthroline
CID 20606755

Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate?
The IUPAC name of copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate (CID 139174664) is copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate.
What is the SMILES notation for copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate?
The canonical SMILES for copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate is CC#N.CCCCC(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].
What is the InChIKey of copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate?
The InChIKey is BRFXOUNGWDOFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4.C2H3N.Cu.2F6P/c1-2-3-8-23(24-15-13-21-11-9-19-6-4-17-30-26(19)28(21)32-24)25-16-14-22-12-10-20-7-5-18-31-27(20)29(22)33-25;1-2-3;;2*1-7(2,3,4,5)6/h4-7,9-18,23H,2-3,8H2,1H3;1H3;;;/q;;+2;2*-1.
What are the key properties of copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate?
copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate has a molecular weight of 823.06 g/mol, XLogP of 14.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;2-[1-(1,10-phenanthrolin-2-yl)pentyl]-1,10-phenanthroline;dihexafluorophosphate is sourced from PubChem (CID 139174664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).