9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

C71H49IrN4- — CID 161394492

IUPAC9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.[Ir].c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)cc1
InChIInChI=1S/C59H39N3.C12H10N.Ir/c1-2-16-40(17-3-1)47-38-54(45-22-12-18-41(34-45)43-20-14-24-48(36-43)61-56-30-8-4-26-50(56)51-27-5-9-31-57(51)61)60-55(39-47)46-23-13-19-42(35-46)44-21-15-25-49(37-44)62-58-32-10-6-28-52(58)53-29-7-11-33-59(53)62;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-39H;2-7,9H,1H3;/q;-1;
InChIKeyMMYYLSDEHGNXCT-UHFFFAOYSA-N
MW1150.42 g/mol
LogP18.47
Rot. Bonds8

About 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine

9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 161394492) has the molecular formula C71H49IrN4- and a molecular weight of 1150.42 g/mol. Its IUPAC name is 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
PubChem CID161394492
Molecular FormulaC71H49IrN4-
Molecular Weight1150.42 g/mol
Exact Mass1150.36
IUPAC Name9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1.[Ir].c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)cc1
InChIInChI=1S/C59H39N3.C12H10N.Ir/c1-2-16-40(17-3-1)47-38-54(45-22-12-18-41(34-45)43-20-14-24-48(36-43)61-56-30-8-4-26-50(56)51-27-5-9-31-57(51)61)60-55(39-47)46-23-13-19-42(35-46)44-21-15-25-49(37-44)62-58-32-10-6-28-52(58)53-29-7-11-33-59(53)62;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-39H;2-7,9H,1H3;/q;-1;
InChIKeyMMYYLSDEHGNXCT-UHFFFAOYSA-N
XLogP18.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.42
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine (CID 161394492) is 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccccn2)cc1.[Ir].c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)nc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)c2)cc1.
What is the InChIKey of 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
The InChIKey is MMYYLSDEHGNXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3.C12H10N.Ir/c1-2-16-40(17-3-1)47-38-54(45-22-12-18-41(34-45)43-20-14-24-48(36-43)61-56-30-8-4-26-50(56)51-27-5-9-31-57(51)61)60-55(39-47)46-23-13-19-42(35-46)44-21-15-25-49(37-44)62-58-32-10-6-28-52(58)53-29-7-11-33-59(53)62;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-39H;2-7,9H,1H3;/q;-1;.
What are the key properties of 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine?
9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 1150.42 g/mol, XLogP of 18.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 161394492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).