N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)

C53H41IrN6O3 — CID 140904414

IUPACN-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)
SMILESCc1cccc(C)c1-c1cc[c-]c(-c2ccc(C(=O)N(C)c3cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)nc4)cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)cn4)c3)cn2)c1.[Ir+3]
InChIInChI=1S/C53H41N6O3.Ir/c1-35-14-12-15-36(2)50(35)40-21-13-20-39(28-40)48-26-24-43(34-55-48)52(61)58(4)45-29-44(57(3)51(60)42-23-25-47(54-33-42)38-18-10-7-11-19-38)30-46(31-45)59(5)53(62)49-27-22-41(32-56-49)37-16-8-6-9-17-37;/h6-16,18,21-34H,1-5H3;/q-3;+3
InChIKeyCRDZEFROWHEMLQ-UHFFFAOYSA-N
MW1002.17 g/mol
LogP10.38
Rot. Bonds10

About N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)

N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) (PubChem CID 140904414) has the molecular formula C53H41IrN6O3 and a molecular weight of 1002.17 g/mol. Its IUPAC name is N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+).

Molecular Properties

Compound NameN-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)
PubChem CID140904414
Molecular FormulaC53H41IrN6O3
Molecular Weight1002.17 g/mol
Exact Mass1002.29
IUPAC NameN-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)
SMILESCc1cccc(C)c1-c1cc[c-]c(-c2ccc(C(=O)N(C)c3cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)nc4)cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)cn4)c3)cn2)c1.[Ir+3]
InChIInChI=1S/C53H41N6O3.Ir/c1-35-14-12-15-36(2)50(35)40-21-13-20-39(28-40)48-26-24-43(34-55-48)52(61)58(4)45-29-44(57(3)51(60)42-23-25-47(54-33-42)38-18-10-7-11-19-38)30-46(31-45)59(5)53(62)49-27-22-41(32-56-49)37-16-8-6-9-17-37;/h6-16,18,21-34H,1-5H3;/q-3;+3
InChIKeyCRDZEFROWHEMLQ-UHFFFAOYSA-N
XLogP10.38
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.17
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) with MolForge

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Related Compounds

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-(2,6-dimethylphenyl)-2-phenylpyridine;6-[3-(3-hexylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-3-amine;iridium
CID 155602207
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
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
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
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
1-N,3-N-dimethyl-1-N,3-N-bis[6-[3-(2-methylpropyl)benzene-6-id-1-yl]-3-pyridinyl]benzene-1,3-dicarboxamide;1-N,3-N-dimethyl-1-N,3-N-bis[6-[3-(2-methylpropyl)benzene-6-id-1-yl]-3-pyridinyl]-5-[2-(2-phenylpyrimidin-5-yl)benzene-3-id-1-yl]benzene-1,3-dicarboxamide;iridium;iridium(3+)
CID 153434539
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)?
The IUPAC name of N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) (CID 140904414) is N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+).
What is the SMILES notation for N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)?
The canonical SMILES for N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) is Cc1cccc(C)c1-c1cc[c-]c(-c2ccc(C(=O)N(C)c3cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)nc4)cc(N(C)C(=O)c4ccc(-c5[c-]cccc5)cn4)c3)cn2)c1.[Ir+3].
What is the InChIKey of N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)?
The InChIKey is CRDZEFROWHEMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N6O3.Ir/c1-35-14-12-15-36(2)50(35)40-21-13-20-39(28-40)48-26-24-43(34-55-48)52(61)58(4)45-29-44(57(3)51(60)42-23-25-47(54-33-42)38-18-10-7-11-19-38)30-46(31-45)59(5)53(62)49-27-22-41(32-56-49)37-16-8-6-9-17-37;/h6-16,18,21-34H,1-5H3;/q-3;+3.
What are the key properties of N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+)?
N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) has a molecular weight of 1002.17 g/mol, XLogP of 10.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]pyridine-3-carbonyl]-methylamino]-5-[methyl-(6-phenylpyridine-3-carbonyl)amino]phenyl]-N-methyl-5-phenylpyridine-2-carboxamide;iridium(3+) is sourced from PubChem (CID 140904414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).