iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde

C59H40IrN3O2 — CID 59800923

IUPACiridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H20NO.C18H12NO.C11H8N.Ir/c32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-13,15-21H;1-7,9-13H;1-6,8-9H;/q3*-1;+3
InChIKeyHQFVUDSBUNCNDF-UHFFFAOYSA-N
MW1015.21 g/mol
LogP13.94
Rot. Bonds9

About iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde

iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde (PubChem CID 59800923) has the molecular formula C59H40IrN3O2 and a molecular weight of 1015.21 g/mol. Its IUPAC name is iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde.

Molecular Properties

Compound Nameiridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
PubChem CID59800923
Molecular FormulaC59H40IrN3O2
Molecular Weight1015.21 g/mol
Exact Mass1015.27
IUPAC Nameiridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H20NO.C18H12NO.C11H8N.Ir/c32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-13,15-21H;1-7,9-13H;1-6,8-9H;/q3*-1;+3
InChIKeyHQFVUDSBUNCNDF-UHFFFAOYSA-N
XLogP13.94
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.21
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-([2,2':6',2''-Terpyridin]-4'-yl)benzaldehyde
CID 12118587
5,5',5''-(Benzene-1,3,5-triyl)tripicolinaldehyde
CID 102218697
5,5',5'',5'''-(Pyrene-1,3,6,8-tetrayl)tetrapicolinaldehyde
CID 163203718
2-(aminomethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;2-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde
CID 91319651
Carbanide;[6-(3,5-difluorobenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;(4-fluorophenyl)-(6-phenyl-3-pyridinyl)methanone;tris(iridium);phenyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]methanone
CID 162131773
4,4'-{[4-(2,2':6',2''-Terpyridin-4'-yl)phenyl]imino}dibenzaldehyde
CID 102490183
2,5-Diphenyl-4-(p-formylphenyl)pyridine
CID 129743220
(Z)-2-benzoyl-3-(1-benzylindol-3-yl)-3-phenylprop-2-enal
CID 139040678
(E)-2,3-diphenyl-1-(2-pyridin-2-ylphenyl)prop-2-en-1-one
CID 139041832
4-{Phenyl[4-(6-phenyl-2,2'-bipyridin-4-yl)phenyl]amino}benzaldehyde
CID 139086779
nickel(2+);bis(4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzaldehyde)
CID 139174382
2-[(R)-[3-(4-ethynylphenyl)indolizin-1-yl]-phenylmethyl]prop-2-enal
CID 168351435

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The IUPAC name of iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde (CID 59800923) is iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde.
What is the SMILES notation for iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The canonical SMILES for iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde is O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The InChIKey is HQFVUDSBUNCNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20NO.C18H12NO.C11H8N.Ir/c32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-13,15-21H;1-7,9-13H;1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde has a molecular weight of 1015.21 g/mol, XLogP of 13.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde is sourced from PubChem (CID 59800923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).