CID 177109769

C41H38GeIrN2SSi-2 — CID 177109769

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc4c(cc23)[Ge](C)(C)c2ccccc2-4)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C27H22GeNS.C14H16NSi.Ir/c1-16-12-25(29-15-17(16)2)20-10-7-9-19-22-13-24-21(14-26(22)30-27(19)20)18-8-5-6-11-23(18)28(24,3)4;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-9,11-15H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyUKXYXDIFWNLAHN-ADBWCSELSA-N
MW889.79 g/mol
LogP9.43
Rot. Bonds5

About CID 177109769

CID 177109769 (PubChem CID 177109769) has the molecular formula C41H38GeIrN2SSi-2 and a molecular weight of 889.79 g/mol.

Molecular Properties

Compound NameCID 177109769
PubChem CID177109769
Molecular FormulaC41H38GeIrN2SSi-2
Molecular Weight889.79 g/mol
Exact Mass891.18
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc4c(cc23)[Ge](C)(C)c2ccccc2-4)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C27H22GeNS.C14H16NSi.Ir/c1-16-12-25(29-15-17(16)2)20-10-7-9-19-22-13-24-21(14-26(22)30-27(19)20)18-8-5-6-11-23(18)28(24,3)4;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-9,11-15H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyUKXYXDIFWNLAHN-ADBWCSELSA-N
XLogP9.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.79
LogP ≤ 59.43
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'}

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576152
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435956
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 170531556
4,5-bis(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730757
iridium;2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-2-yl]silane
CID 155608999
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576827
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790

Frequently Asked Questions

What is the IUPAC name of CID 177109769?
The IUPAC name of CID 177109769 (CID 177109769) is not available.
What is the SMILES notation for CID 177109769?
The canonical SMILES for CID 177109769 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2sc2cc4c(cc23)[Ge](C)(C)c2ccccc2-4)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 177109769?
The InChIKey is UKXYXDIFWNLAHN-ADBWCSELSA-N. The full InChI is InChI=1S/C27H22GeNS.C14H16NSi.Ir/c1-16-12-25(29-15-17(16)2)20-10-7-9-19-22-13-24-21(14-26(22)30-27(19)20)18-8-5-6-11-23(18)28(24,3)4;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-9,11-15H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;.
What are the key properties of CID 177109769?
CID 177109769 has a molecular weight of 889.79 g/mol, XLogP of 9.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109769 is sourced from PubChem (CID 177109769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).