CID 165170877

C42H36IrN2SSi-2 — CID 165170877

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3ccccc3c3c2sc2c4ccccc4ccc23)c1.[Ir]
InChIInChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-29-25(16-19)24-15-20-8-4-5-9-21(20)26-23-12-11-18-7-3-6-10-22(18)27(23)30-28(24)26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyVNKHDJNTZAWWNO-SMYCVDIJSA-N
MW822.14 g/mol
LogP11.44
Rot. Bonds4

About CID 165170877

CID 165170877 (PubChem CID 165170877) has the molecular formula C42H36IrN2SSi-2 and a molecular weight of 822.14 g/mol.

Molecular Properties

Compound NameCID 165170877
PubChem CID165170877
Molecular FormulaC42H36IrN2SSi-2
Molecular Weight822.14 g/mol
Exact Mass822.21
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3ccccc3c3c2sc2c4ccccc4ccc23)c1.[Ir]
InChIInChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-29-25(16-19)24-15-20-8-4-5-9-21(20)26-23-12-11-18-7-3-6-10-22(18)27(23)30-28(24)26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyVNKHDJNTZAWWNO-SMYCVDIJSA-N
XLogP11.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.14
LogP ≤ 511.44
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

CID 165171404
CID 165171404
CID 169291881
CID 169291881
[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
CID 176873905
CID 176873905
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
4-(2-deuteriopropan-2-yl)-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712742
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
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577315
CID 176873924
CID 176873924
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-(3-fluoro-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165171532
CID 169291829
CID 169291829

Frequently Asked Questions

What is the IUPAC name of CID 165170877?
The IUPAC name of CID 165170877 (CID 165170877) is not available.
What is the SMILES notation for CID 165170877?
The canonical SMILES for CID 165170877 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]c3ccccc3c3c2sc2c4ccccc4ccc23)c1.[Ir].
What is the InChIKey of CID 165170877?
The InChIKey is VNKHDJNTZAWWNO-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)19-13-14-29-25(16-19)24-15-20-8-4-5-9-21(20)26-23-12-11-18-7-3-6-10-22(18)27(23)30-28(24)26;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-14,16-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;.
What are the key properties of CID 165170877?
CID 165170877 has a molecular weight of 822.14 g/mol, XLogP of 11.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170877 is sourced from PubChem (CID 165170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).