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

C60H32IrNO4- — CID 58240104

IUPAC1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILESC#CC#CCOc1cc2c(cc1OCC#CC#C)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(OC#CC#CC)c(OC#CC#CC)cc1-2.[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;/h1,3,13-16,21-23,25-31,36-41H,32,34H2,2,4H3;/q-1;
InChIKeyBLNVMLPAANHVHI-UHFFFAOYSA-N
MW1023.14 g/mol
LogP10.47
Rot. Bonds8

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

1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 58240104) has the molecular formula C60H32IrNO4- and a molecular weight of 1023.14 g/mol. Its IUPAC name is 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID58240104
Molecular FormulaC60H32IrNO4-
Molecular Weight1023.14 g/mol
Exact Mass1023.20
IUPAC Name1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium
SMILESC#CC#CCOc1cc2c(cc1OCC#CC#C)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(OC#CC#CC)c(OC#CC#CC)cc1-2.[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;/h1,3,13-16,21-23,25-31,36-41H,32,34H2,2,4H3;/q-1;
InChIKeyBLNVMLPAANHVHI-UHFFFAOYSA-N
XLogP10.47
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.14
LogP ≤ 510.47
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'}

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

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Related Compounds

Ethaverine
CID 3280
4-[[2-(3-Cyclopentyloxy-4-methoxyphenyl)-1,3-dihydroinden-2-yl]methyl]pyridine
CID 10739717
(8S,9S,13S,14S,17S)-17-isoquinolin-6-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713659
4-(9H-fluoren-2-ylmethyl)-6,7-dimethoxyisoquinoline
CID 74539934
4-[(9-ethyl-9H-fluoren-3-yl)methyl]-6,7-dimethoxyisoquinoline
CID 118543513
8-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360675
(8S,9S,13S,14S,17S)-17-isoquinolin-5-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713658
(8S,9S,13S,14S,17S)-17-isoquinolin-7-yl-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 118713660
Isoquinolinium, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-
CID 487636
6,7-Dimethoxy-1-(4-phenylmethoxyphenyl)isoquinoline
CID 85867729
7,8-dimethoxy-10-methyl-10-(pyren-2-ylmethyl)-5H-pyrrolo[1,2-b]isoquinoline
CID 164623128
7-Methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]isoquinoline;hydrochloride
CID 371197

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium (CID 58240104) is 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium is C#CC#CCOc1cc2c(cc1OCC#CC#C)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(OC#CC#CC)c(OC#CC#CC)cc1-2.[Ir].
What is the InChIKey of 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is BLNVMLPAANHVHI-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;/h1,3,13-16,21-23,25-31,36-41H,32,34H2,2,4H3;/q-1;.
What are the key properties of 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium?
1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 1023.14 g/mol, XLogP of 10.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2',3'-bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 58240104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).