CID 177263298

C60H58F3IrN3OSi-2 — CID 177263298

IUPAC—
SMILESCc1[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(C(F)(F)F)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c2c1C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C42H34F3N2O.C18H24NSi.Ir/c1-22(2)30-19-28(42(43,44)45)20-31(23(3)4)39(30)47-36-14-10-9-13-35(36)46-41(47)34-17-24(5)25(6)38-33-18-27-16-15-26-11-7-8-12-29(26)32(27)21-37(33)48-40(34)38;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h7-16,18-23H,1-6H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyLQLTZUUDEMCHOF-JYWWSJRKSA-N
MW1118.47 g/mol
LogP17.10
Rot. Bonds8

About CID 177263298

CID 177263298 (PubChem CID 177263298) has the molecular formula C60H58F3IrN3OSi-2 and a molecular weight of 1118.47 g/mol.

Molecular Properties

Compound NameCID 177263298
PubChem CID177263298
Molecular FormulaC60H58F3IrN3OSi-2
Molecular Weight1118.47 g/mol
Exact Mass1118.42
IUPAC Name—
SMILESCc1[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(C(F)(F)F)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c2c1C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C42H34F3N2O.C18H24NSi.Ir/c1-22(2)30-19-28(42(43,44)45)20-31(23(3)4)39(30)47-36-14-10-9-13-35(36)46-41(47)34-17-24(5)25(6)38-33-18-27-16-15-26-11-7-8-12-29(26)32(27)21-37(33)48-40(34)38;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h7-16,18-23H,1-6H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeyLQLTZUUDEMCHOF-JYWWSJRKSA-N
XLogP17.10
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.47
LogP ≤ 517.10
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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Frequently Asked Questions

What is the IUPAC name of CID 177263298?
The IUPAC name of CID 177263298 (CID 177263298) is not available.
What is the SMILES notation for CID 177263298?
The canonical SMILES for CID 177263298 is Cc1[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(C(F)(F)F)cc2C(C)C)c2oc3cc4c(ccc5ccccc54)cc3c2c1C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of CID 177263298?
The InChIKey is LQLTZUUDEMCHOF-JYWWSJRKSA-N. The full InChI is InChI=1S/C42H34F3N2O.C18H24NSi.Ir/c1-22(2)30-19-28(42(43,44)45)20-31(23(3)4)39(30)47-36-14-10-9-13-35(36)46-41(47)34-17-24(5)25(6)38-33-18-27-16-15-26-11-7-8-12-29(26)32(27)21-37(33)48-40(34)38;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h7-16,18-23H,1-6H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.
What are the key properties of CID 177263298?
CID 177263298 has a molecular weight of 1118.47 g/mol, XLogP of 17.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177263298 is sourced from PubChem (CID 177263298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).