2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium

C35H24IrN3- — CID 87088563

IUPAC2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium
SMILESC=Cc1c[c-]c(-c2ccccn2)c(-c2ccccc2-c2ccccn2)c1-c1ccccc1-c1ccccn1.[Ir]
InChIInChI=1S/C35H24N3.Ir/c1-2-25-20-21-30(33-19-9-12-24-38-33)35(29-16-6-4-14-27(29)32-18-8-11-23-37-32)34(25)28-15-5-3-13-26(28)31-17-7-10-22-36-31;/h2-20,22-24H,1H2;/q-1;
InChIKeyCKIXCGRDECOMHS-UHFFFAOYSA-N
MW678.82 g/mol
LogP8.65
Rot. Bonds6

About 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium

2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 87088563) has the molecular formula C35H24IrN3- and a molecular weight of 678.82 g/mol. Its IUPAC name is 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium
PubChem CID87088563
Molecular FormulaC35H24IrN3-
Molecular Weight678.82 g/mol
Exact Mass679.16
IUPAC Name2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium
SMILESC=Cc1c[c-]c(-c2ccccn2)c(-c2ccccc2-c2ccccn2)c1-c1ccccc1-c1ccccn1.[Ir]
InChIInChI=1S/C35H24N3.Ir/c1-2-25-20-21-30(33-19-9-12-24-38-33)35(29-16-6-4-14-27(29)32-18-8-11-23-37-32)34(25)28-15-5-3-13-26(28)31-17-7-10-22-36-31;/h2-20,22-24H,1H2;/q-1;
InChIKeyCKIXCGRDECOMHS-UHFFFAOYSA-N
XLogP8.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium (CID 87088563) is 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium is C=Cc1c[c-]c(-c2ccccn2)c(-c2ccccc2-c2ccccn2)c1-c1ccccc1-c1ccccn1.[Ir].
What is the InChIKey of 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is CKIXCGRDECOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N3.Ir/c1-2-25-20-21-30(33-19-9-12-24-38-33)35(29-16-6-4-14-27(29)32-18-8-11-23-37-32)34(25)28-15-5-3-13-26(28)31-17-7-10-22-36-31;/h2-20,22-24H,1H2;/q-1;.
What are the key properties of 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium?
2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 678.82 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-2,3-bis(2-pyridin-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 87088563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).