CID 177294840

C43H46IrN4OSi-2 — CID 177294840

IUPAC—
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1C(C)(C)C.C[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)c1.[Ir]
InChIInChI=1S/C25H24N3OSi.C18H22N.Ir/c1-30(2,3)16-12-13-26-21(15-16)19-8-6-7-17-18-10-11-20-23(25(18)29-24(17)19)28-14-5-4-9-22(28)27-20;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h6-7,10-13,15H,4-5,9,14H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyPNDIRDHHYZFTFT-UHFFFAOYSA-N
MW855.17 g/mol
LogP10.65
Rot. Bonds4

About CID 177294840

CID 177294840 (PubChem CID 177294840) has the molecular formula C43H46IrN4OSi-2 and a molecular weight of 855.17 g/mol.

Molecular Properties

Compound NameCID 177294840
PubChem CID177294840
Molecular FormulaC43H46IrN4OSi-2
Molecular Weight855.17 g/mol
Exact Mass855.31
IUPAC Name—
SMILESCC(C)c1cc(-c2[c-]cccc2)ncc1C(C)(C)C.C[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)c1.[Ir]
InChIInChI=1S/C25H24N3OSi.C18H22N.Ir/c1-30(2,3)16-12-13-26-21(15-16)19-8-6-7-17-18-10-11-20-23(25(18)29-24(17)19)28-14-5-4-9-22(28)27-20;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h6-7,10-13,15H,4-5,9,14H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyPNDIRDHHYZFTFT-UHFFFAOYSA-N
XLogP10.65
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.17
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 177294840 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177294929
CID 177294929
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719
iridium;8-[4-(3-methylpentan-3-yl)-2-pyridinyl]-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 155610573
iridium;8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 155611331
[4-[3-fluoro-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-4-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832358
4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574144
4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171723914
4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707564
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164711932
iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577198
2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 154591082
8-(4-tert-butyl-2-pyridinyl)-2,5-dimethyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 155611716

Frequently Asked Questions

What is the IUPAC name of CID 177294840?
The IUPAC name of CID 177294840 (CID 177294840) is not available.
What is the SMILES notation for CID 177294840?
The canonical SMILES for CID 177294840 is CC(C)c1cc(-c2[c-]cccc2)ncc1C(C)(C)C.C[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3nc4n(c32)CCCC4)c1.[Ir].
What is the InChIKey of CID 177294840?
The InChIKey is PNDIRDHHYZFTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3OSi.C18H22N.Ir/c1-30(2,3)16-12-13-26-21(15-16)19-8-6-7-17-18-10-11-20-23(25(18)29-24(17)19)28-14-5-4-9-22(28)27-20;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h6-7,10-13,15H,4-5,9,14H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;.
What are the key properties of CID 177294840?
CID 177294840 has a molecular weight of 855.17 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177294840 is sourced from PubChem (CID 177294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).