CID 165171404

C42H36IrN2SSi-2 — CID 165171404

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c4ccccc4c4ccccc4c32)c1.[Ir]
InChIInChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)18-14-15-29-25(16-18)23-12-7-13-24-26-21-10-5-3-8-19(21)20-9-4-6-11-22(20)28(26)30-27(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyKVIHEKOROBSMCS-SMYCVDIJSA-N
MW822.14 g/mol
LogP11.44
Rot. Bonds4

About CID 165171404

CID 165171404 (PubChem CID 165171404) has the molecular formula C42H36IrN2SSi-2 and a molecular weight of 822.14 g/mol.

Molecular Properties

Compound NameCID 165171404
PubChem CID165171404
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-]ccc3c2sc2c4ccccc4c4ccccc4c32)c1.[Ir]
InChIInChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)18-14-15-29-25(16-18)23-12-7-13-24-26-21-10-5-3-8-19(21)20-9-4-6-11-22(20)28(26)30-27(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyKVIHEKOROBSMCS-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[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;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-[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 165170877
CID 165170877
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
iridium;trimethyl-[3-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-4-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832333
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039044
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-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171194
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712500

Frequently Asked Questions

What is the IUPAC name of CID 165171404?
The IUPAC name of CID 165171404 (CID 165171404) is not available.
What is the SMILES notation for CID 165171404?
The canonical SMILES for CID 165171404 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c4ccccc4c4ccccc4c32)c1.[Ir].
What is the InChIKey of CID 165171404?
The InChIKey is KVIHEKOROBSMCS-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H20NS.C14H16NSi.Ir/c1-17(2)18-14-15-29-25(16-18)23-12-7-13-24-26-21-10-5-3-8-19(21)20-9-4-6-11-22(20)28(26)30-27(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-11,13-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;.
What are the key properties of CID 165171404?
CID 165171404 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 165171404 is sourced from PubChem (CID 165171404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).