5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

C39H43IrN3-2 — CID 140591567

IUPAC5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCCCCCCCCCCc1cnc(-c2[c-]cc3c4c(cccc24)CC3)nc1.Cc1c[c-]c(-c2ncccc2C)cc1.[Ir]
InChIInChI=1S/C26H31N2.C13H12N.Ir/c1-2-3-4-5-6-7-8-9-11-20-18-27-26(28-19-20)24-17-16-22-15-14-21-12-10-13-23(24)25(21)22;1-10-5-7-12(8-6-10)13-11(2)4-3-9-14-13;/h10,12-13,16,18-19H,2-9,11,14-15H2,1H3;3-7,9H,1-2H3;/q2*-1;
InChIKeyOQGWVOVHIDOMQS-UHFFFAOYSA-N
MW746.01 g/mol
LogP10.04
Rot. Bonds11

About 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 140591567) has the molecular formula C39H43IrN3-2 and a molecular weight of 746.01 g/mol. Its IUPAC name is 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID140591567
Molecular FormulaC39H43IrN3-2
Molecular Weight746.01 g/mol
Exact Mass746.31
IUPAC Name5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCCCCCCCCCCc1cnc(-c2[c-]cc3c4c(cccc24)CC3)nc1.Cc1c[c-]c(-c2ncccc2C)cc1.[Ir]
InChIInChI=1S/C26H31N2.C13H12N.Ir/c1-2-3-4-5-6-7-8-9-11-20-18-27-26(28-19-20)24-17-16-22-15-14-21-12-10-13-23(24)25(21)22;1-10-5-7-12(8-6-10)13-11(2)4-3-9-14-13;/h10,12-13,16,18-19H,2-9,11,14-15H2,1H3;3-7,9H,1-2H3;/q2*-1;
InChIKeyOQGWVOVHIDOMQS-UHFFFAOYSA-N
XLogP10.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.01
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide
CID 140591614
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
2-(4-decoxybenzene-6-id-1-yl)-5-heptylpyrimidine
CID 102084848
2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid
CID 140591525
5-butylpyridine-2-carboxylic acid;5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;iridium
CID 140591475
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 140591567) is 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is CCCCCCCCCCc1cnc(-c2[c-]cc3c4c(cccc24)CC3)nc1.Cc1c[c-]c(-c2ncccc2C)cc1.[Ir].
What is the InChIKey of 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is OQGWVOVHIDOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N2.C13H12N.Ir/c1-2-3-4-5-6-7-8-9-11-20-18-27-26(28-19-20)24-17-16-22-15-14-21-12-10-13-23(24)25(21)22;1-10-5-7-12(8-6-10)13-11(2)4-3-9-14-13;/h10,12-13,16,18-19H,2-9,11,14-15H2,1H3;3-7,9H,1-2H3;/q2*-1;.
What are the key properties of 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?
5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 746.01 g/mol, XLogP of 10.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyrimidine;iridium;3-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 140591567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).