N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)

C62H38Br3IrN4O — CID 140904444

IUPACN-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)
SMILESCc1cccnc1-c1[c-]cc(N(C)C(=O)c2cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)c2)c(Br)c1.[Ir+3]
InChIInChI=1S/C62H38Br3N4O.Ir/c1-38-12-11-31-66-61(38)43-25-30-60(55(65)37-43)69(2)62(70)46-33-44(47-15-5-7-17-49(47)51-26-21-41(35-53(51)63)58-28-23-39-13-3-9-19-56(39)67-58)32-45(34-46)48-16-6-8-18-50(48)52-27-22-42(36-54(52)64)59-29-24-40-14-4-10-20-57(40)68-59;/h3-20,23-24,26-37H,1-2H3;/q-3;+3
InChIKeyHFLNOOWXIIBFQO-UHFFFAOYSA-N
MW1286.94 g/mol
LogP17.12
Rot. Bonds9

About N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)

N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) (PubChem CID 140904444) has the molecular formula C62H38Br3IrN4O and a molecular weight of 1286.94 g/mol. Its IUPAC name is N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+).

Molecular Properties

Compound NameN-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)
PubChem CID140904444
Molecular FormulaC62H38Br3IrN4O
Molecular Weight1286.94 g/mol
Exact Mass1284.02
IUPAC NameN-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)
SMILESCc1cccnc1-c1[c-]cc(N(C)C(=O)c2cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)c2)c(Br)c1.[Ir+3]
InChIInChI=1S/C62H38Br3N4O.Ir/c1-38-12-11-31-66-61(38)43-25-30-60(55(65)37-43)69(2)62(70)46-33-44(47-15-5-7-17-49(47)51-26-21-41(35-53(51)63)58-28-23-39-13-3-9-19-56(39)67-58)32-45(34-46)48-16-6-8-18-50(48)52-27-22-42(36-54(52)64)59-29-24-40-14-4-10-20-57(40)68-59;/h3-20,23-24,26-37H,1-2H3;/q-3;+3
InChIKeyHFLNOOWXIIBFQO-UHFFFAOYSA-N
XLogP17.12
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.94
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) with MolForge

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Related Compounds

2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)
CID 153182201
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))
CID 153434575
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
CID 172907496
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium
CID 140838863
3,5-bis[2-(4-quinolin-2-ylphenyl)phenyl]benzoyl chloride;methane
CID 160911064
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-[3-(2-phenylphenyl)phenyl]quinoline
CID 68954156
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+)
CID 165148640
2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium)
CID 153295070
2-bromo-4-quinolin-2-ylbenzoic acid
CID 139922205
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CID 86670781

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)?
The IUPAC name of N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) (CID 140904444) is N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+).
What is the SMILES notation for N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)?
The canonical SMILES for N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) is Cc1cccnc1-c1[c-]cc(N(C)C(=O)c2cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)cc(-c3ccccc3-c3c[c-]c(-c4ccc5ccccc5n4)cc3Br)c2)c(Br)c1.[Ir+3].
What is the InChIKey of N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)?
The InChIKey is HFLNOOWXIIBFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38Br3N4O.Ir/c1-38-12-11-31-66-61(38)43-25-30-60(55(65)37-43)69(2)62(70)46-33-44(47-15-5-7-17-49(47)51-26-21-41(35-53(51)63)58-28-23-39-13-3-9-19-56(39)67-58)32-45(34-46)48-16-6-8-18-50(48)52-27-22-42(36-54(52)64)59-29-24-40-14-4-10-20-57(40)68-59;/h3-20,23-24,26-37H,1-2H3;/q-3;+3.
What are the key properties of N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+)?
N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) has a molecular weight of 1286.94 g/mol, XLogP of 17.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(3-methyl-2-pyridinyl)benzene-5-id-1-yl]-3,5-bis[2-(2-bromo-4-quinolin-2-ylbenzene-5-id-1-yl)phenyl]-N-methylbenzamide;iridium(3+) is sourced from PubChem (CID 140904444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).