bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol

C45H44IrN2O4-2 — CID 59748630

IUPACbis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol
SMILESC=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.C=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/2C20H16NO.C5H12O2.Ir/c2*1-2-16-6-8-17(9-7-16)15-22-19-12-10-18(11-13-19)20-5-3-4-14-21-20;1-4(6)3-5(2)7;/h2*2-10,12-14H,1,15H2;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWPHXEABMRROBFC-UHFFFAOYSA-N
MW869.07 g/mol
LogP9.68
Rot. Bonds12

About bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol

bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol (PubChem CID 59748630) has the molecular formula C45H44IrN2O4-2 and a molecular weight of 869.07 g/mol. Its IUPAC name is bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol.

Molecular Properties

Compound Namebis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol
PubChem CID59748630
Molecular FormulaC45H44IrN2O4-2
Molecular Weight869.07 g/mol
Exact Mass869.29
IUPAC Namebis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol
SMILESC=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.C=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/2C20H16NO.C5H12O2.Ir/c2*1-2-16-6-8-17(9-7-16)15-22-19-12-10-18(11-13-19)20-5-3-4-14-21-20;1-4(6)3-5(2)7;/h2*2-10,12-14H,1,15H2;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWPHXEABMRROBFC-UHFFFAOYSA-N
XLogP9.68
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Heptyl-2-[4-[[[4-(5-heptyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772282
5-Pentyl-2-[4-[[[4-(5-pentyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772286
5-Hexyl-2-[4-[[[4-(5-hexyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772290
5-Butyl-2-[4-[[[4-(5-butyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772291
5-Octyl-2-[4-[[[4-(5-octyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethoxy]-phenylmethyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyridine
CID 141772297
2-[4-[Phenyl-[phenyl-[4-(5-propyl-2-pyridinyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]methyl]-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-5-propylpyridine
CID 141772301
2-[(E)-2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethenyl]pyridine
CID 23658827
{2-[4-(1-Ethoxyethyl)phenyl]pyridin-4-YL}methanol
CID 50975061
(2R,3S,4S,5R,6S)-2-[[bis(4-methylphenyl)-[6-(2-pyridin-2-ylethyl)-2-pyridinyl]methoxy]methyl]-6-methoxyoxane-3,4,5-triol
CID 101228896
1-[6-[Hydroxy-bis(4-methylphenyl)methyl]-2-pyridinyl]-2-pyridin-2-ylethanol
CID 101228901
[3-(Hexoxymethyl)-5-[6-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane
CID 177554375
2-(3,4,5-Trimethylphenyl)-4-[[4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methoxy]piperidin-1-yl]methyl]pyridine
CID 21352306

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol?
The IUPAC name of bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol (CID 59748630) is bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol.
What is the SMILES notation for bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol?
The canonical SMILES for bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol is C=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.C=Cc1ccc(COc2c[c-]c(-c3ccccn3)cc2)cc1.CC(O)CC(C)O.[Ir].
What is the InChIKey of bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol?
The InChIKey is WPHXEABMRROBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16NO.C5H12O2.Ir/c2*1-2-16-6-8-17(9-7-16)15-22-19-12-10-18(11-13-19)20-5-3-4-14-21-20;1-4(6)3-5(2)7;/h2*2-10,12-14H,1,15H2;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol?
bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol has a molecular weight of 869.07 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[(4-ethenylphenyl)methoxy]benzene-6-id-1-yl]pyridine);iridium;pentane-2,4-diol is sourced from PubChem (CID 59748630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).