iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate

C41H35IrN3O2-2 — CID 23397814

IUPACiridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate
SMILESCCC(CC(C)n1c2ccccc2c2ccccc21)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H27N2O2.C11H8N.Ir/c1-3-22(30(33)34-24-17-15-23(16-18-24)27-12-8-9-19-31-27)20-21(2)32-28-13-6-4-10-25(28)26-11-5-7-14-29(26)32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-19,21-22H,3,20H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyDUMIALLYHYCOLQ-UHFFFAOYSA-N
MW793.97 g/mol
LogP9.79
Rot. Bonds8

About iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate

iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate (PubChem CID 23397814) has the molecular formula C41H35IrN3O2-2 and a molecular weight of 793.97 g/mol. Its IUPAC name is iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate
PubChem CID23397814
Molecular FormulaC41H35IrN3O2-2
Molecular Weight793.97 g/mol
Exact Mass794.24
IUPAC Nameiridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate
SMILESCCC(CC(C)n1c2ccccc2c2ccccc21)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H27N2O2.C11H8N.Ir/c1-3-22(30(33)34-24-17-15-23(16-18-24)27-12-8-9-19-31-27)20-21(2)32-28-13-6-4-10-25(28)26-11-5-7-14-29(26)32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-19,21-22H,3,20H2,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyDUMIALLYHYCOLQ-UHFFFAOYSA-N
XLogP9.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (6S)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate;methyl (6R)-6-(1-methylindol-3-yl)cyclohexene-1-carboxylate
CID 139039512
(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one
CID 139194148
bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253845
bis(9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253846
methyl (2E)-6-methyl-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydropyran-5-carboxylate
CID 168329160
2-[6-(2,4-Difluorophenyl)-3-pyridinyl]ethyl 4-carbazol-9-yl-2-methylhexanoate
CID 58914255
3-(6,7,8,9-Tetrahydropyrido[1,2-a]indol-10-yl)-4-(1-methyl-3-indolyl)furan-2,5-dione
CID 10092139
3-[7-(Acetoxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-3-indolyl)furan-2,5-dione
CID 10096174
3-[7-(2-Acetoxyethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-3-indolyl)-furan-2,5-dione
CID 10367979
3-[8-(Acetoxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-3-indolyl)furan-2,5-dione
CID 10389882
3-[8-(2-Acetoxyethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methyl-3-indolyl)-furan-2,5-dione
CID 10412974
3-[1-(tert.butoxycarbonyl)-7',9'-dihydrospiro[piperidine-3,8'(6'H)-pyrido[1,2-a]indol]-10'-yl]-4-(1-methyl-3-indolyl)furan-2,5-dione
CID 19095892

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate?
The IUPAC name of iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate (CID 23397814) is iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate.
What is the SMILES notation for iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate?
The canonical SMILES for iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate is CCC(CC(C)n1c2ccccc2c2ccccc21)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate?
The InChIKey is DUMIALLYHYCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2O2.C11H8N.Ir/c1-3-22(30(33)34-24-17-15-23(16-18-24)27-12-8-9-19-31-27)20-21(2)32-28-13-6-4-10-25(28)26-11-5-7-14-29(26)32;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-15,17-19,21-22H,3,20H2,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate?
iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate has a molecular weight of 793.97 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;(4-pyridin-2-ylbenzene-5-id-1-yl) 4-carbazol-9-yl-2-ethylpentanoate is sourced from PubChem (CID 23397814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).