iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid

C30H20F3IrN2O2- — CID 59859372

IUPACiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H15F3N.C6H5NO2.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;8-6(9)5-3-1-2-4-7-5;/h2-9,11-14H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyMKCMAHOYHIUCPN-UHFFFAOYSA-N
MW689.71 g/mol
LogP7.33
Rot. Bonds2

About iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid

iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid (PubChem CID 59859372) has the molecular formula C30H20F3IrN2O2- and a molecular weight of 689.71 g/mol. Its IUPAC name is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
PubChem CID59859372
Molecular FormulaC30H20F3IrN2O2-
Molecular Weight689.71 g/mol
Exact Mass690.11
IUPAC Nameiridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C24H15F3N.C6H5NO2.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;8-6(9)5-3-1-2-4-7-5;/h2-9,11-14H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyMKCMAHOYHIUCPN-UHFFFAOYSA-N
XLogP7.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
5-[Diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333395
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pyridine-2-carboxylic acid
CID 57543609
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567877
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718

Frequently Asked Questions

What is the IUPAC name of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid?
The IUPAC name of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid (CID 59859372) is iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid?
The InChIKey is MKCMAHOYHIUCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C6H5NO2.Ir/c1-23(24(25,26)27)20-9-5-4-8-18(20)19-11-10-16(12-21(19)23)22-13-15-6-2-3-7-17(15)14-28-22;8-6(9)5-3-1-2-4-7-5;/h2-9,11-14H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid?
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid has a molecular weight of 689.71 g/mol, XLogP of 7.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 59859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).