bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)

C76H68Cl4Cu2F6N6O6S2 — CID 139137867

IUPACbis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)
SMILESC(#Cc1ccncc1)c1ccncc1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C30H28N2.C12H8N2.2CH2Cl2.2CHF3O3S.2Cu/c2*1-17-13-19(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(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*7-16H,1-6H3;3-10H;2*1H2;2*(H,5,6,7);;/q;;;;;;;2*+1/p-2
InChIKeyRSCQPOFYVSIGKH-UHFFFAOYSA-L
MW1608.44 g/mol
LogP20.75
Rot. Bonds4

About bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)

bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139137867) has the molecular formula C76H68Cl4Cu2F6N6O6S2 and a molecular weight of 1608.44 g/mol. Its IUPAC name is bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)
PubChem CID139137867
Molecular FormulaC76H68Cl4Cu2F6N6O6S2
Molecular Weight1608.44 g/mol
Exact Mass1604.19
IUPAC Namebis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)
SMILESC(#Cc1ccncc1)c1ccncc1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+]
InChIInChI=1S/2C30H28N2.C12H8N2.2CH2Cl2.2CHF3O3S.2Cu/c2*1-17-13-19(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(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*7-16H,1-6H3;3-10H;2*1H2;2*(H,5,6,7);;/q;;;;;;;2*+1/p-2
InChIKeyRSCQPOFYVSIGKH-UHFFFAOYSA-L
XLogP20.75
TPSA191.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.44
LogP ≤ 520.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
Bis(1-{[(quinolin-8-yl)imino]methyl}pyrene-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139088167
Tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139118151
[Cr(phen)3](OTf)2
CID 139137425
Chromium(3+);bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;tris(trifluoromethanesulfonate)
CID 139161598
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677
Oxidanium;ZINC;9-[6-[6-(6-acridin-9-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]acridine;1,10-phenanthroline;bis(trifluoromethanesulfonate)
CID 168333098
Copper;trioxidanium;4,7-diphenyl-1,10-phenanthroline;bis(trifluoromethanesulfonate)
CID 168347799
Bis(copper(1+));bis(diphenylphosphaniumylmethyl(diphenyl)phosphanium);bis(pyrazino[2,3-f][1,10]phenanthroline);bis(trifluoromethanesulfonate)
CID 168354577

Frequently Asked Questions

What is the IUPAC name of bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)?
The IUPAC name of bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) (CID 139137867) is bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) is C(#Cc1ccncc1)c1ccncc1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3ccc4ccc(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.ClCCl.ClCCl.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+].[Cu+].
What is the InChIKey of bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)?
The InChIKey is RSCQPOFYVSIGKH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H28N2.C12H8N2.2CH2Cl2.2CHF3O3S.2Cu/c2*1-17-13-19(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(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1-3;2*2-1(3,4)8(5,6)7;;/h2*7-16H,1-6H3;3-10H;2*1H2;2*(H,5,6,7);;/q;;;;;;;2*+1/p-2.
What are the key properties of bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate)?
bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 1608.44 g/mol, XLogP of 20.75, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline);bis(copper(1+));bis(dichloromethane);4-(2-pyridin-4-ylethynyl)pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).