CID 176873979

C48H42IrN2O3Si-2 — CID 176873979

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12.[Ir]
InChIInChI=1S/C25H16NO3.C23H26NSi.Ir/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h3-7,9-13H,1-2H3;6-12,14-17H,1-5H3;/q2*-1;/i1D3;17D;
InChIKeyMYTNLGSRHBFJLQ-MCHVKJJBSA-N
MW919.20 g/mol
LogP12.55
Rot. Bonds7

About CID 176873979

CID 176873979 (PubChem CID 176873979) has the molecular formula C48H42IrN2O3Si-2 and a molecular weight of 919.20 g/mol.

Molecular Properties

Compound NameCID 176873979
PubChem CID176873979
Molecular FormulaC48H42IrN2O3Si-2
Molecular Weight919.20 g/mol
Exact Mass919.29
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12.[Ir]
InChIInChI=1S/C25H16NO3.C23H26NSi.Ir/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h3-7,9-13H,1-2H3;6-12,14-17H,1-5H3;/q2*-1;/i1D3;17D;
InChIKeyMYTNLGSRHBFJLQ-MCHVKJJBSA-N
XLogP12.55
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.20
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 166575629
iridium;4-[4-(1-phenylethyl)-2-pyridinyl]-3H-dibenzofuran-3-ide-1-carbonitrile;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 162709319
iridium;4-phenyl-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576193
[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166574492
4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576326
CID 176873974
CID 176873974
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 171436033
4-(2-deuteriopropan-2-yl)-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 164712661
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585
CID 176873897
CID 176873897
4-methoxy-2-[8-(trideuteriomethyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl]pyridine
CID 176873980
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 171435976

Frequently Asked Questions

What is the IUPAC name of CID 176873979?
The IUPAC name of CID 176873979 (CID 176873979) is not available.
What is the SMILES notation for CID 176873979?
The canonical SMILES for CID 176873979 is [2H]C(C)(C)c1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(OC)ccn2)c2oc3c(ccc4c5ccccc5oc43)c12.[Ir].
What is the InChIKey of CID 176873979?
The InChIKey is MYTNLGSRHBFJLQ-MCHVKJJBSA-N. The full InChI is InChI=1S/C25H16NO3.C23H26NSi.Ir/c1-14-7-8-18(20-13-15(27-2)11-12-26-20)23-22(14)19-10-9-17-16-5-3-4-6-21(16)28-24(17)25(19)29-23;1-17(2)21-15-22(24-16-23(21)25(3,4)5)20-13-9-12-19(14-20)18-10-7-6-8-11-18;/h3-7,9-13H,1-2H3;6-12,14-17H,1-5H3;/q2*-1;/i1D3;17D;.
What are the key properties of CID 176873979?
CID 176873979 has a molecular weight of 919.20 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873979 is sourced from PubChem (CID 176873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).