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-phenyl-1,3-benzothiazole)

C75H61IrN4O2S2 — CID 58556223

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-phenyl-1,3-benzothiazole)
SMILESCCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C49H45N2O2.2C13H8NS.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)13-14-11-8-4-5-9-12(11)15-13;/h4-12,14-32,34,36,38,49,52H,3,33,35H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyAJBWBOKCGGHXJO-UHFFFAOYSA-N
MW1306.69 g/mol
LogP19.89
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-phenyl-1,3-benzothiazole)

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-phenyl-1,3-benzothiazole) (PubChem CID 58556223) has the molecular formula C75H61IrN4O2S2 and a molecular weight of 1306.69 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-phenyl-1,3-benzothiazole).

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-phenyl-1,3-benzothiazole)
PubChem CID58556223
Molecular FormulaC75H61IrN4O2S2
Molecular Weight1306.69 g/mol
Exact Mass1306.39
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-phenyl-1,3-benzothiazole)
SMILESCCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C49H45N2O2.2C13H8NS.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)13-14-11-8-4-5-9-12(11)15-13;/h4-12,14-32,34,36,38,49,52H,3,33,35H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyAJBWBOKCGGHXJO-UHFFFAOYSA-N
XLogP19.89
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.69
LogP ≤ 519.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenyl-1,3-benzothiazole) with MolForge

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Related Compounds

6-[4-(Hydroxymethyl)phenyl]hexane-2,4-diol;iridium;bis(2-phenyl-1,3-benzothiazole)
CID 57610378
2-[3-[[4-[4-[4-(Chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
CID 58556213
2-[3-[[4-[5-[4-(Chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
CID 58556231
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-phenyl-1,3-benzothiazole)
CID 58556236
Dipotassium;1-butan-2-yl-4-(chloromethyl)benzene;2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;deuterio(fluoro)methane;hydride;bis(iridium(3+));methane;oxido formate;tetrakis(2-phenyl-1,3-benzothiazole);3-pyridin-2-ylbenzene-4-id-1-ol
CID 157614103
bis(2-[3-[[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine);tetrakis(iridium(3+));methane;bis([4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol);tetrakis(2-phenyl-1,3-benzothiazole);tetrakis(2-phenylpyridine)
CID 159534333
2-[3-[[4-[5-[4-(chloromethyl)phenyl]-4-methylpentan-2-yl]phenyl]methoxy]benzene-6-id-1-yl]pyridine;bis(iridium(3+));methane;4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;4-(N-phenylanilino)phenol;tetrakis(2-phenyl-1,3-benzothiazole)
CID 160751653

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-phenyl-1,3-benzothiazole)?
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-phenyl-1,3-benzothiazole) (CID 58556223) 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-phenyl-1,3-benzothiazole).
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-phenyl-1,3-benzothiazole)?
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-phenyl-1,3-benzothiazole) is CCC(CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1)c1ccc(C(O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
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-phenyl-1,3-benzothiazole)?
The InChIKey is AJBWBOKCGGHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2O2.2C13H8NS.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)13-14-11-8-4-5-9-12(11)15-13;/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-phenyl-1,3-benzothiazole)?
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-phenyl-1,3-benzothiazole) has a molecular weight of 1306.69 g/mol, XLogP of 19.89, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58556223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).