4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine

C104H75BrCl2F6N8O13Re4- — CID 160884077

IUPAC4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESBr[Re].CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.Cc1ccccc1-c1cccc(-c2cccc(-c3ccccc3C)n2)n1.Cl[Re].Cl[Re].FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C32H32N2.C24H20N2.C23H17N2.C12H6F6N2.13CO.BrH.2ClH.4Re/c1-31(2,3)23-11-7-21(8-12-23)25-17-19-33-29-27(25)15-16-28-26(18-20-34-30(28)29)22-9-13-24(14-10-22)32(4,5)6;1-17-9-3-5-11-19(17)21-13-7-15-23(25-21)24-16-8-14-22(26-24)20-12-6-4-10-18(20)2;1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;13*1-2;;;;;;;/h7-20H,1-6H3;3-16H,1-2H3;1-14,16-18H;1-6H;;;;;;;;;;;;;;3*1H;;;;/q;;-1;;;;;;;;;;;;;;;;;;;3*+1/p-3
InChIKeyDHSJWFFCEOAXPW-UHFFFAOYSA-K
MW2654.41 g/mol
LogP26.73
Rot. Bonds10

About 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine

4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine (PubChem CID 160884077) has the molecular formula C104H75BrCl2F6N8O13Re4- and a molecular weight of 2654.41 g/mol. Its IUPAC name is 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine
PubChem CID160884077
Molecular FormulaC104H75BrCl2F6N8O13Re4-
Molecular Weight2654.41 g/mol
Exact Mass2654.22
IUPAC Name4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine
SMILESBr[Re].CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.Cc1ccccc1-c1cccc(-c2cccc(-c3ccccc3C)n2)n1.Cl[Re].Cl[Re].FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C32H32N2.C24H20N2.C23H17N2.C12H6F6N2.13CO.BrH.2ClH.4Re/c1-31(2,3)23-11-7-21(8-12-23)25-17-19-33-29-27(25)15-16-28-26(18-20-34-30(28)29)22-9-13-24(14-10-22)32(4,5)6;1-17-9-3-5-11-19(17)21-13-7-15-23(25-21)24-16-8-14-22(26-24)20-12-6-4-10-18(20)2;1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;13*1-2;;;;;;;/h7-20H,1-6H3;3-16H,1-2H3;1-14,16-18H;1-6H;;;;;;;;;;;;;;3*1H;;;;/q;;-1;;;;;;;;;;;;;;;;;;;3*+1/p-3
InChIKeyDHSJWFFCEOAXPW-UHFFFAOYSA-K
XLogP26.73
TPSA352.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002654.41
LogP ≤ 526.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine with MolForge

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Related Compounds

Ru(II)(phen)2(phen-cyclen-2H+)
CID 16683884
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis[bis(trifluoromethylsulfonyl)imide] monohydrate
CID 139087157
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
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
Cu[1-(3-[1,10]phenanthrolin-2-yl-phenyl)-3-(4-trifluoromethyl-phenyl)-urea]2Cl
CID 139138462
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
Chromium(3+);bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;tris(trifluoromethanesulfonate)
CID 139161598
Chromium(3+);11,12-difluoroquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);tris(trifluoromethanesulfonate)
CID 139161599
Cerium(3+);1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diolate;1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-olate;bis(1,10-phenanthroline);toluene
CID 139167986

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The IUPAC name of 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine (CID 160884077) is 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine.
What is the SMILES notation for 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The canonical SMILES for 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine is Br[Re].CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.Cc1ccccc1-c1cccc(-c2cccc(-c3ccccc3C)n2)n1.Cl[Re].Cl[Re].FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)nc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
The InChIKey is DHSJWFFCEOAXPW-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H32N2.C24H20N2.C23H17N2.C12H6F6N2.13CO.BrH.2ClH.4Re/c1-31(2,3)23-11-7-21(8-12-23)25-17-19-33-29-27(25)15-16-28-26(18-20-34-30(28)29)22-9-13-24(14-10-22)32(4,5)6;1-17-9-3-5-11-19(17)21-13-7-15-23(25-21)24-16-8-14-22(26-24)20-12-6-4-10-18(20)2;1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;13-11(14,15)7-1-3-9(19-5-7)10-4-2-8(6-20-10)12(16,17)18;13*1-2;;;;;;;/h7-20H,1-6H3;3-16H,1-2H3;1-14,16-18H;1-6H;;;;;;;;;;;;;;3*1H;;;;/q;;-1;;;;;;;;;;;;;;;;;;;3*+1/p-3.
What are the key properties of 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine?
4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine has a molecular weight of 2654.41 g/mol, XLogP of 26.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline;bromorhenium;carbon monoxide;chlororhenium;N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine;2-(2-methylphenyl)-6-[6-(2-methylphenyl)-2-pyridinyl]pyridine;rhenium;5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine is sourced from PubChem (CID 160884077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).