iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate

C54H47IrN4O2 — CID 58914268

IUPACiridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1)n1c2ccccc2c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H31N2O2.2C11H8N.Ir/c1-3-26(34-30-16-6-4-13-27(30)28-14-5-7-17-31(28)34)21-23(2)32(35)36-20-18-24-11-10-12-25(22-24)29-15-8-9-19-33-29;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-17,19,22-23,26H,3,18,20-21H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyWNVUEMPCVOGGPP-UHFFFAOYSA-N
MW976.21 g/mol
LogP12.51
Rot. Bonds11

About iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate

iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate (PubChem CID 58914268) has the molecular formula C54H47IrN4O2 and a molecular weight of 976.21 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate
PubChem CID58914268
Molecular FormulaC54H47IrN4O2
Molecular Weight976.21 g/mol
Exact Mass976.33
IUPAC Nameiridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1)n1c2ccccc2c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C32H31N2O2.2C11H8N.Ir/c1-3-26(34-30-16-6-4-13-27(30)28-14-5-7-17-31(28)34)21-23(2)32(35)36-20-18-24-11-10-12-25(22-24)29-15-8-9-19-33-29;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-17,19,22-23,26H,3,18,20-21H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyWNVUEMPCVOGGPP-UHFFFAOYSA-N
XLogP12.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.21
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5R,6R,9R,13S)-7-[(1-benzylindol-3-yl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 145951955
Ethyl 2,2-bis(1-methyl-1H-indol-3-yl)acetate
CID 11279439
Ethyl 2,2-bis(1-prop-2-enylindol-3-yl)acetate
CID 122369668
ethyl (1S,2S)-1-(1-methylindol-3-yl)-4-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylate
CID 139192599
2-[6-(2,4-Difluorophenyl)-3-pyridinyl]ethyl 4-carbazol-9-yl-2-methylhexanoate
CID 58914255
Propan-2-yl 7-[1-[2-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]indol-1-yl]ethyl]indol-3-yl]-6-methylheptanoate
CID 143285955
Ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
Ethyl 6-(3-methyl-2-pyridin-3-ylindol-1-yl)hexanoate
CID 13362119
3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
CID 22850690
Iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate
CID 23397814
ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate
CID 50942817
ethyl 4-(2-ethyl-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(2-methyl-4-pyridinyl)butanoate
CID 50942885

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate (CID 58914268) is iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate is CCC(CC(C)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1)n1c2ccccc2c2ccccc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate?
The InChIKey is WNVUEMPCVOGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2O2.2C11H8N.Ir/c1-3-26(34-30-16-6-4-13-27(30)28-14-5-7-17-31(28)34)21-23(2)32(35)36-20-18-24-11-10-12-25(22-24)29-15-8-9-19-33-29;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-17,19,22-23,26H,3,18,20-21H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate?
iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate has a molecular weight of 976.21 g/mol, XLogP of 12.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate is sourced from PubChem (CID 58914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).