CID 176584000

C59H60IrN2OSi-2 — CID 176584000

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccc2c(c1)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C28H34NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-19-9-10-21(26-17-22(13-14-29-26)30(6,7)8)15-23(19)20-11-12-24-25(16-20)28(4,5)18-27(24,2)3;/h5-10,12-16,18H,17H2,1-4H3;9,11-17H,18H2,1-8H3;/q2*-1;/i1D3,17D2;1D3;
InChIKeyAABVLBOTZLKSOA-PZLCDTMQSA-N
MW1041.49 g/mol
LogP15.68
Rot. Bonds7

About CID 176584000

CID 176584000 (PubChem CID 176584000) has the molecular formula C59H60IrN2OSi-2 and a molecular weight of 1041.49 g/mol.

Molecular Properties

Compound NameCID 176584000
PubChem CID176584000
Molecular FormulaC59H60IrN2OSi-2
Molecular Weight1041.49 g/mol
Exact Mass1041.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccc2c(c1)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C28H34NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-19-9-10-21(26-17-22(13-14-29-26)30(6,7)8)15-23(19)20-11-12-24-25(16-20)28(4,5)18-27(24,2)3;/h5-10,12-16,18H,17H2,1-4H3;9,11-17H,18H2,1-8H3;/q2*-1;/i1D3,17D2;1D3;
InChIKeyAABVLBOTZLKSOA-PZLCDTMQSA-N
XLogP15.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.49
LogP ≤ 515.68
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 177270942
CID 177270942
CID 176583936
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CID 176822432
CID 176822432
CID 177102473
CID 177102473
CID 158865459
CID 158865459
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
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CID 176865627
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
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CID 153490160
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4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-5-(trideuteriomethyl)pyridine;bis(4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine);bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;tetrakis(iridium);methane
CID 161224184
CID 176583782
CID 176583782
CID 162452618
CID 162452618

Frequently Asked Questions

What is the IUPAC name of CID 176584000?
The IUPAC name of CID 176584000 (CID 176584000) is not available.
What is the SMILES notation for CID 176584000?
The canonical SMILES for CID 176584000 is [2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccc2c(c1)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 176584000?
The InChIKey is AABVLBOTZLKSOA-PZLCDTMQSA-N. The full InChI is InChI=1S/C31H26NO.C28H34NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-19-9-10-21(26-17-22(13-14-29-26)30(6,7)8)15-23(19)20-11-12-24-25(16-20)28(4,5)18-27(24,2)3;/h5-10,12-16,18H,17H2,1-4H3;9,11-17H,18H2,1-8H3;/q2*-1;/i1D3,17D2;1D3;.
What are the key properties of CID 176584000?
CID 176584000 has a molecular weight of 1041.49 g/mol, XLogP of 15.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176584000 is sourced from PubChem (CID 176584000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).