2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium

C67H76IrN5- — CID 58280798

IUPAC2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)cc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)n2)cc1.[Ir]
InChIInChI=1S/C67H76N5.Ir/c1-5-9-13-17-21-50-25-33-55(34-26-50)62-47-63(56-35-27-51(28-36-56)22-18-14-10-6-2)70-66(69-62)59-43-41-54(42-44-59)61-46-45-60(49-68-61)67-71-64(57-37-29-52(30-38-57)23-19-15-11-7-3)48-65(72-67)58-39-31-53(32-40-58)24-20-16-12-8-4;/h25-41,43-49H,5-24H2,1-4H3;/q-1;
InChIKeyLSDGGPFKGKYMIQ-UHFFFAOYSA-N
MW1143.60 g/mol
LogP18.62
Rot. Bonds27

About 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium

2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium (PubChem CID 58280798) has the molecular formula C67H76IrN5- and a molecular weight of 1143.60 g/mol. Its IUPAC name is 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium.

Molecular Properties

Compound Name2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
PubChem CID58280798
Molecular FormulaC67H76IrN5-
Molecular Weight1143.60 g/mol
Exact Mass1143.57
IUPAC Name2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)cc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)n2)cc1.[Ir]
InChIInChI=1S/C67H76N5.Ir/c1-5-9-13-17-21-50-25-33-55(34-26-50)62-47-63(56-35-27-51(28-36-56)22-18-14-10-6-2)70-66(69-62)59-43-41-54(42-44-59)61-46-45-60(49-68-61)67-71-64(57-37-29-52(30-38-57)23-19-15-11-7-3)48-65(72-67)58-39-31-53(32-40-58)24-20-16-12-8-4;/h25-41,43-49H,5-24H2,1-4H3;/q-1;
InChIKeyLSDGGPFKGKYMIQ-UHFFFAOYSA-N
XLogP18.62
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.60
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156307
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
2,5-bis(4-octylphenyl)pyridine
CID 139839621
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
CID 140591636
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166571242

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium?
The IUPAC name of 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium (CID 58280798) is 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium.
What is the SMILES notation for 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium?
The canonical SMILES for 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium is CCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)nc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(CCCCCC)cc6)cc(-c6ccc(CCCCCC)cc6)n5)cn4)cc3)n2)cc1.[Ir].
What is the InChIKey of 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium?
The InChIKey is LSDGGPFKGKYMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76N5.Ir/c1-5-9-13-17-21-50-25-33-55(34-26-50)62-47-63(56-35-27-51(28-36-56)22-18-14-10-6-2)70-66(69-62)59-43-41-54(42-44-59)61-46-45-60(49-68-61)67-71-64(57-37-29-52(30-38-57)23-19-15-11-7-3)48-65(72-67)58-39-31-53(32-40-58)24-20-16-12-8-4;/h25-41,43-49H,5-24H2,1-4H3;/q-1;.
What are the key properties of 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium?
2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium has a molecular weight of 1143.60 g/mol, XLogP of 18.62, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium is sourced from PubChem (CID 58280798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).