iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)

C71H61IrN4O2 — CID 58556210

IUPACiridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)
SMILESCCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C49H45N2O2.2C11H8N.Ir/c1-3-38(33-36(2)39-22-20-37(21-23-39)35-53-47-18-12-13-43(34-47)48-19-10-11-32-50-48)40-24-26-41(27-25-40)49(52)42-28-30-46(31-29-42)51(44-14-6-4-7-15-44)45-16-8-5-9-17-45;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-32,34,36,38,49,52H,3,33,35H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDWTCQXWILUEBOE-UHFFFAOYSA-N
MW1194.51 g/mol
LogP17.46
Rot. Bonds16

About iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)

iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) (PubChem CID 58556210) has the molecular formula C71H61IrN4O2 and a molecular weight of 1194.51 g/mol. Its IUPAC name is iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)
PubChem CID58556210
Molecular FormulaC71H61IrN4O2
Molecular Weight1194.51 g/mol
Exact Mass1194.44
IUPAC Nameiridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)
SMILESCCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C49H45N2O2.2C11H8N.Ir/c1-3-38(33-36(2)39-22-20-37(21-23-39)35-53-47-18-12-13-43(34-47)48-19-10-11-32-50-48)40-24-26-41(27-25-40)49(52)42-28-30-46(31-29-42)51(44-14-6-4-7-15-44)45-16-8-5-9-17-45;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-32,34,36,38,49,52H,3,33,35H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyDWTCQXWILUEBOE-UHFFFAOYSA-N
XLogP17.46
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.51
LogP ≤ 517.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) with MolForge

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Related Compounds

2-[4-[(4-Butan-2-ylphenyl)methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 57599355
6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 57610406
2-[3-[[4-[5-[4-(Chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 58556216
2-[3-[[4-[4-[4-(Chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 58556222
iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenylpyridine)
CID 58556227
9-[4-(4-Carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylphenyl)methoxymethyl]carbazole
CID 58695309
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58695346
1,5-Diphenylpentane-1,3-diol;iridium;bis(2-phenylpyridine)
CID 59386525
1,3-Diphenylpropane-1,3-diol;iridium;bis(2-phenylpyridine)
CID 59748589
Bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol
CID 59748630
4-(5-propan-2-yloxy-5,6-dihydroquinolin-8-yl)-N,N-bis[4-(5-propan-2-yloxy-5,6-dihydroquinolin-8-yl)phenyl]aniline
CID 89776938
2-[6-[6-[6-[5-(4,5-Dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 135250290

Frequently Asked Questions

What is the IUPAC name of iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)?
The IUPAC name of iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) (CID 58556210) is iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine).
What is the SMILES notation for iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)?
The canonical SMILES for iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) is CCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)?
The InChIKey is DWTCQXWILUEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2O2.2C11H8N.Ir/c1-3-38(33-36(2)39-22-20-37(21-23-39)35-53-47-18-12-13-43(34-47)48-19-10-11-32-50-48)40-24-26-41(27-25-40)49(52)42-28-30-46(31-29-42)51(44-14-6-4-7-15-44)45-16-8-5-9-17-45;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-32,34,36,38,49,52H,3,33,35H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)?
iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) has a molecular weight of 1194.51 g/mol, XLogP of 17.46, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine) is sourced from PubChem (CID 58556210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).