iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol

C40H37IrN3O-2 — CID 59702653

IUPACiridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol
SMILESCC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H31N3.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-5,7H;/q-2;;
InChIKeyQNYLNHBTTJHTBF-UHFFFAOYSA-N
MW767.97 g/mol
LogP9.01
Rot. Bonds10

About iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol

iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol (PubChem CID 59702653) has the molecular formula C40H37IrN3O-2 and a molecular weight of 767.97 g/mol. Its IUPAC name is iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol.

Molecular Properties

Compound Nameiridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol
PubChem CID59702653
Molecular FormulaC40H37IrN3O-2
Molecular Weight767.97 g/mol
Exact Mass768.26
IUPAC Nameiridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol
SMILESCC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H31N3.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-5,7H;/q-2;;
InChIKeyQNYLNHBTTJHTBF-UHFFFAOYSA-N
XLogP9.01
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenol
CID 162661295
Phenol, 4-[2,2':6',2''-terpyridin]-4'-yl-
CID 135461974
4-[2-[2-(4-Methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenol
CID 136659643
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012931
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943

Frequently Asked Questions

What is the IUPAC name of iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol?
The IUPAC name of iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol (CID 59702653) is iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol.
What is the SMILES notation for iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol?
The canonical SMILES for iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol is CC(CCCc1ccccn1)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir].
What is the InChIKey of iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol?
The InChIKey is QNYLNHBTTJHTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-35-31,23-27-17-19-32(36-25-27)29-11-4-2-5-12-29)24-28-18-20-33(37-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26H,10,16,21,23-24H2,1H3;1-5,7H;/q-2;;.
What are the key properties of iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol?
iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol has a molecular weight of 767.97 g/mol, XLogP of 9.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-[2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]-5-pyridin-2-ylpentyl]-2-phenylpyridine;phenol is sourced from PubChem (CID 59702653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).