CID 164846151

C42H36GeIrN2O-2 — CID 164846151

IUPAC—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[Ir]
InChIInChI=1S/C28H20NO.C14H16GeN.Ir/c1-17(2)20-14-15-29-25(16-20)24-9-5-8-22-23-13-12-19-11-10-18-6-3-4-7-21(18)26(19)28(23)30-27(22)24;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-8,10-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyVQQRRIPGTXMTTB-SMYCVDIJSA-N
MW850.60 g/mol
LogP10.97
Rot. Bonds4

About CID 164846151

CID 164846151 (PubChem CID 164846151) has the molecular formula C42H36GeIrN2O-2 and a molecular weight of 850.60 g/mol.

Molecular Properties

Compound NameCID 164846151
PubChem CID164846151
Molecular FormulaC42H36GeIrN2O-2
Molecular Weight850.60 g/mol
Exact Mass852.17
IUPAC Name—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[Ir]
InChIInChI=1S/C28H20NO.C14H16GeN.Ir/c1-17(2)20-14-15-29-25(16-20)24-9-5-8-22-23-13-12-19-11-10-18-6-3-4-7-21(18)26(19)28(23)30-27(22)24;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-8,10-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;
InChIKeyVQQRRIPGTXMTTB-SMYCVDIJSA-N
XLogP10.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.60
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 166588083
CID 166588083
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
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
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-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712552
2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 154591082
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712519
4-(2-deuteriopropan-2-yl)-2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164712645
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
8-(4-tert-butyl-2-pyridinyl)-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712344
1,3-dimethyl-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 155610536

Frequently Asked Questions

What is the IUPAC name of CID 164846151?
The IUPAC name of CID 164846151 (CID 164846151) is not available.
What is the SMILES notation for CID 164846151?
The canonical SMILES for CID 164846151 is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[Ir].
What is the InChIKey of CID 164846151?
The InChIKey is VQQRRIPGTXMTTB-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H20NO.C14H16GeN.Ir/c1-17(2)20-14-15-29-25(16-20)24-9-5-8-22-23-13-12-19-11-10-18-6-3-4-7-21(18)26(19)28(23)30-27(22)24;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-8,10-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;.
What are the key properties of CID 164846151?
CID 164846151 has a molecular weight of 850.60 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164846151 is sourced from PubChem (CID 164846151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).