CID 165171493

C44H40IrN2SSi-2 — CID 165171493

IUPAC—
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc4c(ccc5ccc(C)cc54)cc23)c1.[Ir]
InChIInChI=1S/C29H22NS.C15H18NSi.Ir/c1-17(2)20-11-12-30-27(15-20)23-6-4-5-22-26-14-21-10-9-19-8-7-18(3)13-24(19)25(21)16-28(26)31-29(22)23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-5,7-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;
InChIKeySMFNWTYQAKOQEF-SMYCVDIJSA-N
MW850.19 g/mol
LogP12.05
Rot. Bonds4

About CID 165171493

CID 165171493 (PubChem CID 165171493) has the molecular formula C44H40IrN2SSi-2 and a molecular weight of 850.19 g/mol.

Molecular Properties

Compound NameCID 165171493
PubChem CID165171493
Molecular FormulaC44H40IrN2SSi-2
Molecular Weight850.19 g/mol
Exact Mass850.24
IUPAC Name—
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc4c(ccc5ccc(C)cc54)cc23)c1.[Ir]
InChIInChI=1S/C29H22NS.C15H18NSi.Ir/c1-17(2)20-11-12-30-27(15-20)23-6-4-5-22-26-14-21-10-9-19-8-7-18(3)13-24(19)25(21)16-28(26)31-29(22)23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-5,7-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;
InChIKeySMFNWTYQAKOQEF-SMYCVDIJSA-N
XLogP12.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.19
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171233
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170984
4-(2-deuteriopropan-2-yl)-2-(1-methyl-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171082
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170813
4-(2-deuteriopropan-2-yl)-2-(6,8-dimethyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170894
CID 176873939
CID 176873939
[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171557
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166576990
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164712786
4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171157
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576238

Frequently Asked Questions

What is the IUPAC name of CID 165171493?
The IUPAC name of CID 165171493 (CID 165171493) is not available.
What is the SMILES notation for CID 165171493?
The canonical SMILES for CID 165171493 is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2cc4c(ccc5ccc(C)cc54)cc23)c1.[Ir].
What is the InChIKey of CID 165171493?
The InChIKey is SMFNWTYQAKOQEF-SMYCVDIJSA-N. The full InChI is InChI=1S/C29H22NS.C15H18NSi.Ir/c1-17(2)20-11-12-30-27(15-20)23-6-4-5-22-26-14-21-10-9-19-8-7-18(3)13-24(19)25(21)16-28(26)31-29(22)23;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h4-5,7-17H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i17D;;.
What are the key properties of CID 165171493?
CID 165171493 has a molecular weight of 850.19 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165171493 is sourced from PubChem (CID 165171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).