CID 169040312

C47H44IrN2O+ — CID 169040312

IUPAC—
SMILES[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[CH2-]c1ccccc1-c1ccc(C(C)(C)C)c[n+]1[CH2-].[Ir+3]
InChIInChI=1S/C30H24NO.C17H20N.Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h4-9,11-17H,18H2,1-3H3;6-12H,1,5H2,2-4H3;/q2*-1;+3/i18D2;;
InChIKeyDUHXCJADROWMQD-SBZCUTMTSA-N
MW847.11 g/mol
LogP12.10
Rot. Bonds3

About CID 169040312

CID 169040312 (PubChem CID 169040312) has the molecular formula C47H44IrN2O+ and a molecular weight of 847.11 g/mol.

Molecular Properties

Compound NameCID 169040312
PubChem CID169040312
Molecular FormulaC47H44IrN2O+
Molecular Weight847.11 g/mol
Exact Mass847.32
IUPAC Name—
SMILES[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[CH2-]c1ccccc1-c1ccc(C(C)(C)C)c[n+]1[CH2-].[Ir+3]
InChIInChI=1S/C30H24NO.C17H20N.Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h4-9,11-17H,18H2,1-3H3;6-12H,1,5H2,2-4H3;/q2*-1;+3/i18D2;;
InChIKeyDUHXCJADROWMQD-SBZCUTMTSA-N
XLogP12.10
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.11
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 169040327
CID 169040327
CID 176583983
CID 176583983
CID 166044054
CID 166044054
CID 172534888
CID 172534888
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
CID 168829154
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
CID 168731010
CID 169040331
CID 169040331
CID 176583936
CID 176583936
CID 158865459
CID 158865459
2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166502997
CID 162452618
CID 162452618
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829804

Frequently Asked Questions

What is the IUPAC name of CID 169040312?
The IUPAC name of CID 169040312 (CID 169040312) is not available.
What is the SMILES notation for CID 169040312?
The canonical SMILES for CID 169040312 is [2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1)C(C)(C)C.[CH2-]c1ccccc1-c1ccc(C(C)(C)C)c[n+]1[CH2-].[Ir+3].
What is the InChIKey of CID 169040312?
The InChIKey is DUHXCJADROWMQD-SBZCUTMTSA-N. The full InChI is InChI=1S/C30H24NO.C17H20N.Ir/c1-30(2,3)18-19-13-14-31-27(15-19)24-10-6-9-23-26-16-21-12-11-20-7-4-5-8-22(20)25(21)17-28(26)32-29(23)24;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h4-9,11-17H,18H2,1-3H3;6-12H,1,5H2,2-4H3;/q2*-1;+3/i18D2;;.
What are the key properties of CID 169040312?
CID 169040312 has a molecular weight of 847.11 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169040312 is sourced from PubChem (CID 169040312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).