4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)

C182H122Cl2Ir4N16-8 — CID 160780297

IUPAC4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Clc1ccnc2c1ccc1c(Cl)ccnc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H16N2.8C15H10N.C14H12N2.C12H6Cl2N2.C12H8N2.4Ir/c1-3-7-17(8-4-1)21-15-13-19-11-12-20-14-16-22(18-9-5-2-6-10-18)26-24(20)23(19)25-21;8*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h1-16H;8*1-6,8-11H;3-8H,1-2H3;1-6H;1-8H;;;;/q;8*-1;;;;;;;
InChIKeyXUUGFGXOWXLJJF-UHFFFAOYSA-N
MW3372.86 g/mol
LogP46.00
Rot. Bonds10

About 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)

4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) (PubChem CID 160780297) has the molecular formula C182H122Cl2Ir4N16-8 and a molecular weight of 3372.86 g/mol. Its IUPAC name is 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline).

Molecular Properties

Compound Name4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)
PubChem CID160780297
Molecular FormulaC182H122Cl2Ir4N16-8
Molecular Weight3372.86 g/mol
Exact Mass3372.80
IUPAC Name4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Clc1ccnc2c1ccc1c(Cl)ccnc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C24H16N2.8C15H10N.C14H12N2.C12H6Cl2N2.C12H8N2.4Ir/c1-3-7-17(8-4-1)21-15-13-19-11-12-20-14-16-22(18-9-5-2-6-10-18)26-24(20)23(19)25-21;8*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h1-16H;8*1-6,8-11H;3-8H,1-2H3;1-6H;1-8H;;;;/q;8*-1;;;;;;;
InChIKeyXUUGFGXOWXLJJF-UHFFFAOYSA-N
XLogP46.00
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003372.86
LogP ≤ 546.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) with MolForge

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Related Compounds

Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Tetrakis(2,2'-Bipyridine-Kappa~2~n~1~,N~1'~)(Mu-Tetrapyrido[3,2-A:2',3'-C:3'',2''-H:2''',3'''-J]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~13~,N~14~)diruthenium(4+) L Enantiomer
CID 71737795
Ru(II)(phen)2(phen-cyclam-Ni(II)
CID 16683885
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886
Ru(II)(phen)2(phen-cyclam-Fe(III))
CID 16683887
Ru(II)(phen)2(phen-cyclam-Co(III)-Cl2)
CID 16683888
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
Tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139118151
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)?
The IUPAC name of 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) (CID 160780297) is 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline).
What is the SMILES notation for 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)?
The canonical SMILES for 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) is Cc1ccc2ccc3ccc(C)nc3c2n1.Clc1ccnc2c1ccc1c(Cl)ccnc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)?
The InChIKey is XUUGFGXOWXLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.8C15H10N.C14H12N2.C12H6Cl2N2.C12H8N2.4Ir/c1-3-7-17(8-4-1)21-15-13-19-11-12-20-14-16-22(18-9-5-2-6-10-18)26-24(20)23(19)25-21;8*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h1-16H;8*1-6,8-11H;3-8H,1-2H3;1-6H;1-8H;;;;/q;8*-1;;;;;;;.
What are the key properties of 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline)?
4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) has a molecular weight of 3372.86 g/mol, XLogP of 46.00, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1,10-phenanthroline;2,9-dimethyl-1,10-phenanthroline;2,9-diphenyl-1,10-phenanthroline;tetrakis(iridium);1,10-phenanthroline;octakis(2-phenylquinoline) is sourced from PubChem (CID 160780297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).