CID 166588083

C40H34GeIrN2O2-2 — CID 166588083

IUPAC—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3oc4ccccc4c32)c1.[Ir]
InChIInChI=1S/C26H18NO2.C14H16GeN.Ir/c1-15(2)16-12-13-27-21(14-16)19-8-5-7-17-18-10-11-23-24(26(18)29-25(17)19)20-6-3-4-9-22(20)28-23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i15D;;
InChIKeySMCQIZADIQLAAL-BSRYWEDOSA-N
MW840.56 g/mol
LogP10.56
Rot. Bonds4

About CID 166588083

CID 166588083 (PubChem CID 166588083) has the molecular formula C40H34GeIrN2O2-2 and a molecular weight of 840.56 g/mol.

Molecular Properties

Compound NameCID 166588083
PubChem CID166588083
Molecular FormulaC40H34GeIrN2O2-2
Molecular Weight840.56 g/mol
Exact Mass842.15
IUPAC Name—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3oc4ccccc4c32)c1.[Ir]
InChIInChI=1S/C26H18NO2.C14H16GeN.Ir/c1-15(2)16-12-13-27-21(14-16)19-8-5-7-17-18-10-11-23-24(26(18)29-25(17)19)20-6-3-4-9-22(20)28-23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i15D;;
InChIKeySMCQIZADIQLAAL-BSRYWEDOSA-N
XLogP10.56
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.56
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164846151
CID 164846151
CID 171748043
CID 171748043
4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576727
iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166578041
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575711
4-(2-deuteriopropan-2-yl)-2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712552
4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575190
4-(2-deuteriopropan-2-yl)-2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164711632
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
iridium;trimethyl-[4-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832485
4-(2-deuteriopropan-2-yl)-2-[7-[3-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166575328
iridium;4-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574116

Frequently Asked Questions

What is the IUPAC name of CID 166588083?
The IUPAC name of CID 166588083 (CID 166588083) is not available.
What is the SMILES notation for CID 166588083?
The canonical SMILES for CID 166588083 is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3oc4ccccc4c32)c1.[Ir].
What is the InChIKey of CID 166588083?
The InChIKey is SMCQIZADIQLAAL-BSRYWEDOSA-N. The full InChI is InChI=1S/C26H18NO2.C14H16GeN.Ir/c1-15(2)16-12-13-27-21(14-16)19-8-5-7-17-18-10-11-23-24(26(18)29-25(17)19)20-6-3-4-9-22(20)28-23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-7,9-15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i15D;;.
What are the key properties of CID 166588083?
CID 166588083 has a molecular weight of 840.56 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166588083 is sourced from PubChem (CID 166588083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).