bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium

C72H66IrN4O4-2 — CID 139253797

IUPACbis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.[Ir]
InChIInChI=1S/2C36H33N2O2.Ir/c2*1-5-36(6-2)33-23-25(35-9-7-8-22-37-35)10-20-31(33)32-21-15-28(24-34(32)36)38(26-11-16-29(39-3)17-12-26)27-13-18-30(40-4)19-14-27;/h2*7-9,11-24H,5-6H2,1-4H3;/q2*-1;
InChIKeyKZCALZLLXRZUCV-UHFFFAOYSA-N
MW1243.56 g/mol
LogP18.24
Rot. Bonds16

About bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium

bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium (PubChem CID 139253797) has the molecular formula C72H66IrN4O4-2 and a molecular weight of 1243.56 g/mol. Its IUPAC name is bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium.

Molecular Properties

Compound Namebis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium
PubChem CID139253797
Molecular FormulaC72H66IrN4O4-2
Molecular Weight1243.56 g/mol
Exact Mass1243.47
IUPAC Namebis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium
SMILESCCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.[Ir]
InChIInChI=1S/2C36H33N2O2.Ir/c2*1-5-36(6-2)33-23-25(35-9-7-8-22-37-35)10-20-31(33)32-21-15-28(24-34(32)36)38(26-11-16-29(39-3)17-12-26)27-13-18-30(40-4)19-14-27;/h2*7-9,11-24H,5-6H2,1-4H3;/q2*-1;
InChIKeyKZCALZLLXRZUCV-UHFFFAOYSA-N
XLogP18.24
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.56
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-N',2-N',7-N',7-N'-tetraphenyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793250
iridium;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793195
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
9,9-diethyl-N-(4-methoxy-2-methylphenyl)-N-phenylfluoren-2-amine
CID 139815803
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
7-[(E)-2-(9,9-diphenylfluoren-4-yl)ethenyl]-9,9-diethyl-N,N-bis(4-methoxyphenyl)fluoren-2-amine
CID 89075111
7-[(E)-2-[7-[(E)-2-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-9,9-diethylfluoren-2-yl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 101497253
7-[7-[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9,9-diethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 118424877
N-(9,9-diethylfluoren-2-yl)-11,11-diethyl-N-phenylbenzo[b]fluoren-3-amine
CID 177080014
iridium;N-(4-methylphenyl)-N-phenyl-3-pyridin-2-ylbenzene-4-id-1-amine
CID 140595043
N,N-bis(4-methoxyphenyl)-4-[5-(4-pyridin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 101481951

Frequently Asked Questions

What is the IUPAC name of bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium?
The IUPAC name of bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium (CID 139253797) is bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium.
What is the SMILES notation for bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium?
The canonical SMILES for bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium is CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.CCC1(CC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc21.[Ir].
What is the InChIKey of bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium?
The InChIKey is KZCALZLLXRZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H33N2O2.Ir/c2*1-5-36(6-2)33-23-25(35-9-7-8-22-37-35)10-20-31(33)32-21-15-28(24-34(32)36)38(26-11-16-29(39-3)17-12-26)27-13-18-30(40-4)19-14-27;/h2*7-9,11-24H,5-6H2,1-4H3;/q2*-1;.
What are the key properties of bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium?
bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium has a molecular weight of 1243.56 g/mol, XLogP of 18.24, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9,9-diethyl-N,N-bis(4-methoxyphenyl)-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);iridium is sourced from PubChem (CID 139253797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).