3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid

C40H27IrN2O2- — CID 59621592

IUPAC3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C30H20N.C10H7NO2.Ir/c1-30(2)25-12-6-5-10-21(25)22-15-14-18(16-26(22)30)28-17-24-20-9-4-3-8-19(20)23-11-7-13-27(31-28)29(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-13,15-17H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMOCQORKVTFBCFY-UHFFFAOYSA-N
MW759.89 g/mol
LogP9.59
Rot. Bonds2

About 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid

3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid (PubChem CID 59621592) has the molecular formula C40H27IrN2O2- and a molecular weight of 759.89 g/mol. Its IUPAC name is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid
PubChem CID59621592
Molecular FormulaC40H27IrN2O2-
Molecular Weight759.89 g/mol
Exact Mass760.17
IUPAC Name3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C30H20N.C10H7NO2.Ir/c1-30(2)25-12-6-5-10-21(25)22-15-14-18(16-26(22)30)28-17-24-20-9-4-3-8-19(20)23-11-7-13-27(31-28)29(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-13,15-17H,1-2H3;1-6H,(H,12,13);/q-1;;
InChIKeyMOCQORKVTFBCFY-UHFFFAOYSA-N
XLogP9.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.89
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid with MolForge

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Related Compounds

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CID 11523906
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CID 132597479
5,14-Diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-4,13-dicarboxylic acid
CID 134957597
Ethanol;iron(2+);bis(quinoline-2-carboxylate)
CID 139065891
trans-Bis(methanol-kappaO)bis(2-quinolinecarboxylato-kappa^2^N,O)zinc(II)
CID 139066399
trans-Bis(methanol-kappaO)bis(quinoline-2-carboxylato-kappa^2^N,O)manganese(II)
CID 139075582
Bis(methanol-kappaO)bis(quinoline-2-carboxylato-kappa^2^N,O)nickel(II)
CID 139082320
Ethanol;manganese(2+);bis(quinoline-2-carboxylate)
CID 139145751
bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid
CID 139253811
bis(9-ethyl-3-quinolin-2-yl-2H-carbazol-2-ide);iridium;pyridine-2-carboxylic acid;hydrate
CID 139253814
Benzoquinolinate palladium(II)
CID 162370884
Dioxidanium;ethanol;manganese(2+);bis(quinoline-2-carboxylate);dihydrate
CID 168307596

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid?
The IUPAC name of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid (CID 59621592) is 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid.
What is the SMILES notation for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid?
The canonical SMILES for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid is CC1(C)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.O=C(O)c1ccc2ccccc2n1.[Ir].
What is the InChIKey of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid?
The InChIKey is MOCQORKVTFBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N.C10H7NO2.Ir/c1-30(2)25-12-6-5-10-21(25)22-15-14-18(16-26(22)30)28-17-24-20-9-4-3-8-19(20)23-11-7-13-27(31-28)29(23)24;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h3-13,15-17H,1-2H3;1-6H,(H,12,13);/q-1;;.
What are the key properties of 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid?
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid has a molecular weight of 759.89 g/mol, XLogP of 9.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;quinoline-2-carboxylic acid is sourced from PubChem (CID 59621592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).