zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate

C76H71F12N9O4P2Zn — CID 139160958

IUPACzinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate
SMILESCC#N.CC#N.CC#N.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/2C35H31N3O2.3C2H3N.2F6P.Zn/c2*1-20-13-28(39-5)14-21(2)32(20)26-10-11-30(36-18-26)31-12-9-24-7-8-25-17-27(19-37-34(25)35(24)38-31)33-22(3)15-29(40-6)16-23(33)4;3*1-2-3;2*1-7(2,3,4,5)6;/h2*7-19H,1-6H3;3*1H3;;;/q;;;;;2*-1;+2
InChIKeyGALRWEVDUDFKKH-UHFFFAOYSA-N
MW1529.78 g/mol
LogP25.21
Rot. Bonds10

About zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate

zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate (PubChem CID 139160958) has the molecular formula C76H71F12N9O4P2Zn and a molecular weight of 1529.78 g/mol. Its IUPAC name is zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate.

Molecular Properties

Compound Namezinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate
PubChem CID139160958
Molecular FormulaC76H71F12N9O4P2Zn
Molecular Weight1529.78 g/mol
Exact Mass1527.42
IUPAC Namezinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate
SMILESCC#N.CC#N.CC#N.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2]
InChIInChI=1S/2C35H31N3O2.3C2H3N.2F6P.Zn/c2*1-20-13-28(39-5)14-21(2)32(20)26-10-11-30(36-18-26)31-12-9-24-7-8-25-17-27(19-37-34(25)35(24)38-31)33-22(3)15-29(40-6)16-23(33)4;3*1-2-3;2*1-7(2,3,4,5)6;/h2*7-19H,1-6H3;3*1H3;;;/q;;;;;2*-1;+2
InChIKeyGALRWEVDUDFKKH-UHFFFAOYSA-N
XLogP25.21
TPSA185.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.78
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

9H-anthracen-9-ide;benzene;chloroplatinum(1+);4-(4-methoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;2-phenyl-6-pyridin-2-ylpyridine;2-phenyl-6-pyridin-2-yl-4-(2,4,6-trimethylphenyl)pyridine;tris(platinum(2+));2-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 161414984
Cobalt(3+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);tetrakis(propan-2-one);trihexafluorophosphate
CID 139115385
3,8-Bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate
CID 139127487
N,N-bis(4-methoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine;6-[6-[5-(4-methoxy-N-(4-methoxyphenyl)anilino)-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]-N,N-bis(4-methoxyphenyl)pyridin-3-amine;ruthenium(2+);dihexafluorophosphate
CID 139137918
4-[3-(4-Methoxyphenyl)phenyl]-2,6-dipyridin-2-ylpyridine;8-(4-methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline;pyridine;ruthenium(2+);dihexafluorophosphate
CID 139138869
Acetonitrile;iron(2+);bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);dihexafluorophosphate
CID 139152439
Bis(iron(2+));tetrakis(4-[2-(naphthalen-2-ylmethoxy)ethoxy]-2,6-dipyridin-2-ylpyridine);tetrahexafluorophosphate
CID 139152440
Acetonitrile;bis(4-(naphthalen-2-ylmethoxy)-2,6-dipyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139152441
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]iron(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160959
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]cobalt(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160960
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]ruthenium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160961
bis[5,5"-bis-(4-methoxy-2,6-dimethylphenyl)-[2,2':6,2"]terpyridine]osmium(II) hexafluorophosphate hexa-acetonitrile solvate
CID 139160962

Frequently Asked Questions

What is the IUPAC name of zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate?
The IUPAC name of zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate (CID 139160958) is zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate.
What is the SMILES notation for zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate?
The canonical SMILES for zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate is CC#N.CC#N.CC#N.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.COc1cc(C)c(-c2ccc(-c3ccc4ccc5cc(-c6c(C)cc(OC)cc6C)cnc5c4n3)nc2)c(C)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Zn+2].
What is the InChIKey of zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate?
The InChIKey is GALRWEVDUDFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H31N3O2.3C2H3N.2F6P.Zn/c2*1-20-13-28(39-5)14-21(2)32(20)26-10-11-30(36-18-26)31-12-9-24-7-8-25-17-27(19-37-34(25)35(24)38-31)33-22(3)15-29(40-6)16-23(33)4;3*1-2-3;2*1-7(2,3,4,5)6;/h2*7-19H,1-6H3;3*1H3;;;/q;;;;;2*-1;+2.
What are the key properties of zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate?
zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate has a molecular weight of 1529.78 g/mol, XLogP of 25.21, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(acetonitrile);bis(8-(4-methoxy-2,6-dimethylphenyl)-2-[5-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline);dihexafluorophosphate is sourced from PubChem (CID 139160958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).