CID 176817375

C60H53IrN3OSi-2 — CID 176817375

IUPAC—
SMILESC[Si](C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C46H37N2O.C14H16NSi.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-16(2,3)13-9-10-15-14(11-13)12-7-5-4-6-8-12;/h6-18,20-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyKIVIQUBRUDADIJ-YLSPSJLGSA-N
MW1055.43 g/mol
LogP16.01
Rot. Bonds8

About CID 176817375

CID 176817375 (PubChem CID 176817375) has the molecular formula C60H53IrN3OSi-2 and a molecular weight of 1055.43 g/mol.

Molecular Properties

Compound NameCID 176817375
PubChem CID176817375
Molecular FormulaC60H53IrN3OSi-2
Molecular Weight1055.43 g/mol
Exact Mass1055.38
IUPAC Name—
SMILESC[Si](C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C46H37N2O.C14H16NSi.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-16(2,3)13-9-10-15-14(11-13)12-7-5-4-6-8-12;/h6-18,20-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyKIVIQUBRUDADIJ-YLSPSJLGSA-N
XLogP16.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.43
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 176817408
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CID 176817330
CID 171461717
CID 171461717
CID 176817186
CID 176817186
CID 176624392
CID 176624392
CID 171461561
CID 171461561
CID 176817212
CID 176817212
CID 156658638
CID 156658638
CID 171461706
CID 171461706
CID 176624428
CID 176624428
CID 176814788
CID 176814788

Frequently Asked Questions

What is the IUPAC name of CID 176817375?
The IUPAC name of CID 176817375 (CID 176817375) is not available.
What is the SMILES notation for CID 176817375?
The canonical SMILES for CID 176817375 is C[Si](C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176817375?
The InChIKey is KIVIQUBRUDADIJ-YLSPSJLGSA-N. The full InChI is InChI=1S/C46H37N2O.C14H16NSi.Ir/c1-27(2)37-24-33(30-14-7-6-8-15-30)25-38(28(3)4)44(37)48-43-29(5)13-11-20-41(43)47-46(48)36-19-12-18-35-40-23-32-22-21-31-16-9-10-17-34(31)39(32)26-42(40)49-45(35)36;1-16(2,3)13-9-10-15-14(11-13)12-7-5-4-6-8-12;/h6-18,20-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176817375?
CID 176817375 has a molecular weight of 1055.43 g/mol, XLogP of 16.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817375 is sourced from PubChem (CID 176817375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).