CID 164805188

C65H40IrN4+ — CID 164805188

IUPAC—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c(c3)[N+]3=Cc5ccccc5C3c3ccc[c-]c3-4)c2)cn1
InChIInChI=1S/C65H40N4.Ir/c1-3-17-43(18-4-1)61-33-31-45(39-66-61)52-22-9-11-24-54(52)48-35-49(55-25-12-10-23-53(55)46-32-34-62(67-40-46)44-19-5-2-6-20-44)37-50(36-48)56-26-13-14-27-57(56)51-38-63-64(68-41-51)59-29-15-16-30-60(59)65-58-28-8-7-21-47(58)42-69(63)65;/h1-17,19,21-28,30-42,65H;/q-2;+3
InChIKeyFBJGTMOALZTIME-UHFFFAOYSA-N
MW1069.28 g/mol
LogP15.45
Rot. Bonds8

About CID 164805188

CID 164805188 (PubChem CID 164805188) has the molecular formula C65H40IrN4+ and a molecular weight of 1069.28 g/mol.

Molecular Properties

Compound NameCID 164805188
PubChem CID164805188
Molecular FormulaC65H40IrN4+
Molecular Weight1069.28 g/mol
Exact Mass1069.29
IUPAC Name—
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c(c3)[N+]3=Cc5ccccc5C3c3ccc[c-]c3-4)c2)cn1
InChIInChI=1S/C65H40N4.Ir/c1-3-17-43(18-4-1)61-33-31-45(39-66-61)52-22-9-11-24-54(52)48-35-49(55-25-12-10-23-53(55)46-32-34-62(67-40-46)44-19-5-2-6-20-44)37-50(36-48)56-26-13-14-27-57(56)51-38-63-64(68-41-51)59-29-15-16-30-60(59)65-58-28-8-7-21-47(58)42-69(63)65;/h1-17,19,21-28,30-42,65H;/q-2;+3
InChIKeyFBJGTMOALZTIME-UHFFFAOYSA-N
XLogP15.45
TPSA41.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.28
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]-2-phenylpyridine;5-[2-[(3S,5R)-3,5-dimethylcyclohexyl]phenyl]-2-phenylpyridine;iridium;iridium(3+)
CID 157240153
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
5-[2-[3,5-bis(2-pyridin-3-ylethyl)phenyl]phenyl]-2-phenylpyridine;carbanide;iridium(3+)
CID 167363099
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
iridium(3+);2-phenyl-4-(4-phenylphenyl)pyridine;2-phenyl-5-[2-[3-(2-phenylphenyl)-5-(2-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 167363064
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
CID 160652235
5-[2-[3,5-bis[2-[6-[3-(3-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153439051
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-dibenzofuran-3-ylphenyl)-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-dibenzofuran-3-yl-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;tris(iridium(3+))
CID 159641565

Frequently Asked Questions

What is the IUPAC name of CID 164805188?
The IUPAC name of CID 164805188 (CID 164805188) is not available.
What is the SMILES notation for CID 164805188?
The canonical SMILES for CID 164805188 is [Ir+3].[c-]1ccccc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4[c-]cccc4)nc3)cc(-c3ccccc3-c3cnc4c(c3)[N+]3=Cc5ccccc5C3c3ccc[c-]c3-4)c2)cn1.
What is the InChIKey of CID 164805188?
The InChIKey is FBJGTMOALZTIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N4.Ir/c1-3-17-43(18-4-1)61-33-31-45(39-66-61)52-22-9-11-24-54(52)48-35-49(55-25-12-10-23-53(55)46-32-34-62(67-40-46)44-19-5-2-6-20-44)37-50(36-48)56-26-13-14-27-57(56)51-38-63-64(68-41-51)59-29-15-16-30-60(59)65-58-28-8-7-21-47(58)42-69(63)65;/h1-17,19,21-28,30-42,65H;/q-2;+3.
What are the key properties of CID 164805188?
CID 164805188 has a molecular weight of 1069.28 g/mol, XLogP of 15.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805188 is sourced from PubChem (CID 164805188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).