2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

C115H86IrN6-2 — CID 161220294

IUPAC2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1
InChIInChI=1S/C44H28N2.C42H36N2.C18H14N.C11H8N.Ir/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-28H;5-28H,1-4H3;2-10,12-13H,1H3;1-6,8-9H;/q;;2*-1;
InChIKeyFSZKPOMSVOESRJ-UHFFFAOYSA-N
MW1744.21 g/mol
LogP30.99
Rot. Bonds13

About 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 161220294) has the molecular formula C115H86IrN6-2 and a molecular weight of 1744.21 g/mol. Its IUPAC name is 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
PubChem CID161220294
Molecular FormulaC115H86IrN6-2
Molecular Weight1744.21 g/mol
Exact Mass1743.66
IUPAC Name2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1
InChIInChI=1S/C44H28N2.C42H36N2.C18H14N.C11H8N.Ir/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-28H;5-28H,1-4H3;2-10,12-13H,1H3;1-6,8-9H;/q;;2*-1;
InChIKeyFSZKPOMSVOESRJ-UHFFFAOYSA-N
XLogP30.99
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001744.21
LogP ≤ 530.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
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Frequently Asked Questions

What is the IUPAC name of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (CID 161220294) is 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1.
What is the InChIKey of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
The InChIKey is FSZKPOMSVOESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2.C42H36N2.C18H14N.C11H8N.Ir/c1-3-13-31(14-4-1)39-27-41(35-21-19-29-11-7-9-17-33(29)25-35)45-43-37(39)23-24-38-40(32-15-5-2-6-16-32)28-42(46-44(38)43)36-22-20-30-12-8-10-18-34(30)26-36;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-28H;5-28H,1-4H3;2-10,12-13H,1H3;1-6,8-9H;/q;;2*-1;.
What are the key properties of 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?
2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 1744.21 g/mol, XLogP of 30.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;iridium;4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 161220294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).