iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole

C56H37IrN2- — CID 58793028

IUPACiridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
SMILES[Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1
InChIInChI=1S/C56H37N2.Ir/c1-2-12-45-36-56(35-44(45)11-1)51-33-41(37-22-26-46(27-23-37)58-54-20-5-3-17-49(54)50-18-4-6-21-55(50)58)24-28-47(51)48-29-25-42(34-52(48)56)39-14-9-13-38(31-39)40-15-10-16-43(32-40)53-19-7-8-30-57-53;/h1-15,17-34H,35-36H2;/q-1;
InChIKeyPTFBSBGQKYWORR-UHFFFAOYSA-N
MW930.14 g/mol
LogP13.71
Rot. Bonds5

About iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole

iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole (PubChem CID 58793028) has the molecular formula C56H37IrN2- and a molecular weight of 930.14 g/mol. Its IUPAC name is iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole.

Molecular Properties

Compound Nameiridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
PubChem CID58793028
Molecular FormulaC56H37IrN2-
Molecular Weight930.14 g/mol
Exact Mass930.26
IUPAC Nameiridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
SMILES[Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1
InChIInChI=1S/C56H37N2.Ir/c1-2-12-45-36-56(35-44(45)11-1)51-33-41(37-22-26-46(27-23-37)58-54-20-5-3-17-49(54)50-18-4-6-21-55(50)58)24-28-47(51)48-29-25-42(34-52(48)56)39-14-9-13-38(31-39)40-15-10-16-43(32-40)53-19-7-8-30-57-53;/h1-15,17-34H,35-36H2;/q-1;
InChIKeyPTFBSBGQKYWORR-UHFFFAOYSA-N
XLogP13.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.14
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[7'-[3-(7'-carbazol-9-ylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]carbazole;2-[3-[3,5-di(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)
CID 159320007
iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole
CID 58793207
9-[4-[7'-(4-carbazol-9-ylphenyl)-5-pyridin-2-ylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58793163
9-[4-[4-[7'-[4-(4-carbazol-9-ylphenyl)phenyl]-5-pyridin-2-ylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]phenyl]carbazole
CID 58793223
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
9-[4-[7'-[2-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58793287
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58793277
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58987327
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
9-[2-[4-[7'-[4-(2-carbazol-9-ylethyl)phenyl]-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2'-yl]phenyl]ethyl]carbazole;iridium;2-phenylpyridine
CID 58793057

Frequently Asked Questions

What is the IUPAC name of iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The IUPAC name of iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole (CID 58793028) is iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole.
What is the SMILES notation for iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The canonical SMILES for iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole is [Ir].[c-]1ccc(-c2cccc(-c3ccc4c(c3)C3(Cc5ccccc5C3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)c2)cc1-c1ccccn1.
What is the InChIKey of iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole?
The InChIKey is PTFBSBGQKYWORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N2.Ir/c1-2-12-45-36-56(35-44(45)11-1)51-33-41(37-22-26-46(27-23-37)58-54-20-5-3-17-49(54)50-18-4-6-21-55(50)58)24-28-47(51)48-29-25-42(34-52(48)56)39-14-9-13-38(31-39)40-15-10-16-43(32-40)53-19-7-8-30-57-53;/h1-15,17-34H,35-36H2;/q-1;.
What are the key properties of iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole?
iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole has a molecular weight of 930.14 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole is sourced from PubChem (CID 58793028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).