iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole

C52H37IrN2- — CID 58793277

IUPACiridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
SMILES[Ir].[c-]1cc(-c2ccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)cc2)ccc1-c1ccccn1
InChIInChI=1S/C52H37N2.Ir/c1-3-12-50-45(9-1)46-10-2-4-13-51(46)54(50)42-26-22-38(23-27-42)41-25-29-44-43-28-24-40(33-47(43)52(48(44)34-41)30-6-7-31-52)37-16-14-35(15-17-37)36-18-20-39(21-19-36)49-11-5-8-32-53-49;/h1-5,8-20,22-29,32-34H,6-7,30-31H2;/q-1;
InChIKeyNWUBKHMDNVOWBD-UHFFFAOYSA-N
MW882.10 g/mol
LogP13.48
Rot. Bonds5

About iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole

iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole (PubChem CID 58793277) has the molecular formula C52H37IrN2- and a molecular weight of 882.10 g/mol. Its IUPAC name is iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole.

Molecular Properties

Compound Nameiridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
PubChem CID58793277
Molecular FormulaC52H37IrN2-
Molecular Weight882.10 g/mol
Exact Mass882.26
IUPAC Nameiridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
SMILES[Ir].[c-]1cc(-c2ccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)cc2)ccc1-c1ccccn1
InChIInChI=1S/C52H37N2.Ir/c1-3-12-50-45(9-1)46-10-2-4-13-51(46)54(50)42-26-22-38(23-27-42)41-25-29-44-43-28-24-40(33-47(43)52(48(44)34-41)30-6-7-31-52)37-16-14-35(15-17-37)36-18-20-39(21-19-36)49-11-5-8-32-53-49;/h1-5,8-20,22-29,32-34H,6-7,30-31H2;/q-1;
InChIKeyNWUBKHMDNVOWBD-UHFFFAOYSA-N
XLogP13.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.10
LogP ≤ 513.48
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-[4-[7'-[2-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58793287
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
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497
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
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
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
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
9-[3-phenyl-4-[7'-[2-phenyl-5-(3-pyridin-2-ylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]pyrido[3,4-b]indole
CID 58793056
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
9-naphthalen-2-yl-3-[4-[7'-[4-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 59236268
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

Frequently Asked Questions

What is the IUPAC name of iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole?
The IUPAC name of 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) is iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole.
What is the SMILES notation for iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole?
The canonical SMILES for iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole is [Ir].[c-]1cc(-c2ccc(-c3ccc4c(c3)C3(CCCC3)c3cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc3-4)cc2)ccc1-c1ccccn1.
What is the InChIKey of iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole?
The InChIKey is NWUBKHMDNVOWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N2.Ir/c1-3-12-50-45(9-1)46-10-2-4-13-51(46)54(50)42-26-22-38(23-27-42)41-25-29-44-43-28-24-40(33-47(43)52(48(44)34-41)30-6-7-31-52)37-16-14-35(15-17-37)36-18-20-39(21-19-36)49-11-5-8-32-53-49;/h1-5,8-20,22-29,32-34H,6-7,30-31H2;/q-1;.
What are the key properties of iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole?
iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole has a molecular weight of 882.10 g/mol, XLogP of 13.48, 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'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole is sourced from PubChem (CID 58793277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).