2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde

C72H50IrN3O — CID 59800945

IUPAC2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
SMILESC=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.C30H20NO.C11H8N.Ir/c1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-12,14-22H,1H2;1-10,12-21H;1-6,8-9H;/q3*-1;+3
InChIKeyUEMLESMBIVGKKQ-UHFFFAOYSA-N
MW1165.43 g/mol
LogP18.10
Rot. Bonds11

About 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde

2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde (PubChem CID 59800945) has the molecular formula C72H50IrN3O and a molecular weight of 1165.43 g/mol. Its IUPAC name is 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
PubChem CID59800945
Molecular FormulaC72H50IrN3O
Molecular Weight1165.43 g/mol
Exact Mass1165.36
IUPAC Name2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
SMILESC=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.C30H20NO.C11H8N.Ir/c1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-12,14-22H,1H2;1-10,12-21H;1-6,8-9H;/q3*-1;+3
InChIKeyUEMLESMBIVGKKQ-UHFFFAOYSA-N
XLogP18.10
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.43
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone
CID 158023527
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
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
4,4'-([2,2'-Bipyridine]-5,5'-diyl)dibenzaldehyde
CID 11057589

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The IUPAC name of 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde (CID 59800945) is 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde.
What is the SMILES notation for 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The canonical SMILES for 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde is C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.O=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
The InChIKey is UEMLESMBIVGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N.C30H20NO.C11H8N.Ir/c1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;32-21-22-13-15-23(16-14-22)24-6-3-7-25(18-24)26-8-4-9-27(19-26)28-10-5-11-29(20-28)30-12-1-2-17-31-30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-12,14-22H,1H2;1-10,12-21H;1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde?
2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde has a molecular weight of 1165.43 g/mol, XLogP of 18.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde is sourced from PubChem (CID 59800945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).