iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline

C60H32IrNO4- — CID 140595046

IUPACiridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline
SMILESC#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccccc2-c2cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)ccc21.[Ir]
InChIInChI=1S/C60H32NO4.Ir/c1-5-9-17-32-62-55-38-49-50-39-56(63-33-18-10-6-2)58(65-35-20-12-8-4)41-54(50)60(53(49)40-57(55)64-34-19-11-7-3)51-27-16-15-26-47(51)48-37-44(28-29-52(48)60)43-23-21-24-45(36-43)59-46-25-14-13-22-42(46)30-31-61-59;/h3,13-16,21-23,25-31,36-41H,34H2,1-2,4H3;/q-1;
InChIKeyBCFXGFUCIHIFAG-UHFFFAOYSA-N
MW1023.14 g/mol
LogP10.81
Rot. Bonds7

About iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline

iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline (PubChem CID 140595046) has the molecular formula C60H32IrNO4- and a molecular weight of 1023.14 g/mol. Its IUPAC name is iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline
PubChem CID140595046
Molecular FormulaC60H32IrNO4-
Molecular Weight1023.14 g/mol
Exact Mass1023.20
IUPAC Nameiridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline
SMILESC#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccccc2-c2cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)ccc21.[Ir]
InChIInChI=1S/C60H32NO4.Ir/c1-5-9-17-32-62-55-38-49-50-39-56(63-33-18-10-6-2)58(65-35-20-12-8-4)41-54(50)60(53(49)40-57(55)64-34-19-11-7-3)51-27-16-15-26-47(51)48-37-44(28-29-52(48)60)43-23-21-24-45(36-43)59-46-25-14-13-22-42(46)30-31-61-59;/h3,13-16,21-23,25-31,36-41H,34H2,1-2,4H3;/q-1;
InChIKeyBCFXGFUCIHIFAG-UHFFFAOYSA-N
XLogP10.81
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.14
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline (CID 140595046) is iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline is C#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccccc2-c2cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)ccc21.[Ir].
What is the InChIKey of iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline?
The InChIKey is BCFXGFUCIHIFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32NO4.Ir/c1-5-9-17-32-62-55-38-49-50-39-56(63-33-18-10-6-2)58(65-35-20-12-8-4)41-54(50)60(53(49)40-57(55)64-34-19-11-7-3)51-27-16-15-26-47(51)48-37-44(28-29-52(48)60)43-23-21-24-45(36-43)59-46-25-14-13-22-42(46)30-31-61-59;/h3,13-16,21-23,25-31,36-41H,34H2,1-2,4H3;/q-1;.
What are the key properties of iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline?
iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline has a molecular weight of 1023.14 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 140595046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).