2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

C47H32IrN- — CID 140587213

IUPAC2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
SMILES[Ir].[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1ccccn1
InChIInChI=1S/C47H32N.Ir/c1-4-14-34(15-5-1)41-28-42(35-16-6-2-7-17-35)31-45(30-41)46-32-43(36-18-8-3-9-19-36)29-44(33-46)39-22-12-20-37(26-39)38-21-13-23-40(27-38)47-24-10-11-25-48-47;/h1-22,24-33H;/q-1;
InChIKeyYONRTBGIPMKTMQ-UHFFFAOYSA-N
MW803.00 g/mol
LogP12.55
Rot. Bonds7

About 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 140587213) has the molecular formula C47H32IrN- and a molecular weight of 803.00 g/mol. Its IUPAC name is 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
PubChem CID140587213
Molecular FormulaC47H32IrN-
Molecular Weight803.00 g/mol
Exact Mass803.22
IUPAC Name2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
SMILES[Ir].[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1ccccn1
InChIInChI=1S/C47H32N.Ir/c1-4-14-34(15-5-1)41-28-42(35-16-6-2-7-17-35)31-45(30-41)46-32-43(36-18-8-3-9-19-36)29-44(33-46)39-22-12-20-37(26-39)38-21-13-23-40(27-38)47-24-10-11-25-48-47;/h1-22,24-33H;/q-1;
InChIKeyYONRTBGIPMKTMQ-UHFFFAOYSA-N
XLogP12.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
2-[3-(3,5-difluorophenyl)benzene-6-id-1-yl]pyridine;iridium
CID 58658159
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine
CID 58401094
1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2,4-diphenyl-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-1,3,5-triazine;tris(iridium)
CID 162222367
2-[3-[2,6-dimethyl-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2,6-dimethyl-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium);2-[3-[3-[3-(6-phenylhexyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 157424929
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140720975
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine;iridium
CID 140587226
4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 140587213) is 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is [Ir].[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1ccccn1.
What is the InChIKey of 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is YONRTBGIPMKTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N.Ir/c1-4-14-34(15-5-1)41-28-42(35-16-6-2-7-17-35)31-45(30-41)46-32-43(36-18-8-3-9-19-36)29-44(33-46)39-22-12-20-37(26-39)38-21-13-23-40(27-38)47-24-10-11-25-48-47;/h1-22,24-33H;/q-1;.
What are the key properties of 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 803.00 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 140587213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).