CID 176873909

C47H44IrN2OSi-2 — CID 176873909

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc3c(cn2)CCCC3)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C30H22NO.C17H22NSi.Ir/c1-18-10-13-24(27-15-20-7-2-3-8-22(20)17-31-27)30-29(18)26-14-21-12-11-19-6-4-5-9-23(19)25(21)16-28(26)32-30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-6,9-12,14-17H,2-3,7-8H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3;13D;
InChIKeyKEWHQOBYKHESFO-KHFWSYRDSA-N
MW877.21 g/mol
LogP12.16
Rot. Bonds5

About CID 176873909

CID 176873909 (PubChem CID 176873909) has the molecular formula C47H44IrN2OSi-2 and a molecular weight of 877.21 g/mol.

Molecular Properties

Compound NameCID 176873909
PubChem CID176873909
Molecular FormulaC47H44IrN2OSi-2
Molecular Weight877.21 g/mol
Exact Mass877.31
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc3c(cn2)CCCC3)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C30H22NO.C17H22NSi.Ir/c1-18-10-13-24(27-15-20-7-2-3-8-22(20)17-31-27)30-29(18)26-14-21-12-11-19-6-4-5-9-23(19)25(21)16-28(26)32-30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-6,9-12,14-17H,2-3,7-8H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3;13D;
InChIKeyKEWHQOBYKHESFO-KHFWSYRDSA-N
XLogP12.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.21
LogP ≤ 512.16
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

CID 176873974
CID 176873974
CID 176873897
CID 176873897
CID 176623969
CID 176623969
CID 176873939
CID 176873939
CID 176873905
CID 176873905
CID 176623920
CID 176623920
CID 176873924
CID 176873924
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 164712902
CID 177303095
CID 177303095
CID 156659672
CID 156659672
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trideuterio-4-(2-deuteriopropan-2-yl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine
CID 176623972
CID 176873979
CID 176873979

Frequently Asked Questions

What is the IUPAC name of CID 176873909?
The IUPAC name of CID 176873909 (CID 176873909) is not available.
What is the SMILES notation for CID 176873909?
The canonical SMILES for CID 176873909 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc3c(cn2)CCCC3)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176873909?
The InChIKey is KEWHQOBYKHESFO-KHFWSYRDSA-N. The full InChI is InChI=1S/C30H22NO.C17H22NSi.Ir/c1-18-10-13-24(27-15-20-7-2-3-8-22(20)17-31-27)30-29(18)26-14-21-12-11-19-6-4-5-9-23(19)25(21)16-28(26)32-30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-6,9-12,14-17H,2-3,7-8H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3;13D;.
What are the key properties of CID 176873909?
CID 176873909 has a molecular weight of 877.21 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873909 is sourced from PubChem (CID 176873909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).