CID 176724361

C65H61IrN3O2-2 — CID 176724361

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.COc1cccc2nc(-c3[c-]cc(C(C)(C)C)c4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C50H45N2O2.C15H16N.Ir/c1-29(2)37-26-34(31-15-10-9-11-16-31)27-38(30(3)4)46(37)52-47-42(19-14-20-43(47)53-8)51-49(52)36-23-24-41(50(5,6)7)45-40-25-33-22-21-32-17-12-13-18-35(32)39(33)28-44(40)54-48(36)45;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-30H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFARSFUGFXWMFJI-UHFFFAOYSA-N
MW1108.44 g/mol
LogP17.76
Rot. Bonds7

About CID 176724361

CID 176724361 (PubChem CID 176724361) has the molecular formula C65H61IrN3O2-2 and a molecular weight of 1108.44 g/mol.

Molecular Properties

Compound NameCID 176724361
PubChem CID176724361
Molecular FormulaC65H61IrN3O2-2
Molecular Weight1108.44 g/mol
Exact Mass1108.44
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.COc1cccc2nc(-c3[c-]cc(C(C)(C)C)c4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C50H45N2O2.C15H16N.Ir/c1-29(2)37-26-34(31-15-10-9-11-16-31)27-38(30(3)4)46(37)52-47-42(19-14-20-43(47)53-8)51-49(52)36-23-24-41(50(5,6)7)45-40-25-33-22-21-32-17-12-13-18-35(32)39(33)28-44(40)54-48(36)45;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-30H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFARSFUGFXWMFJI-UHFFFAOYSA-N
XLogP17.76
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.44
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177303095
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
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CID 176624392
CID 177303184
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CID 176817330
CID 176817330
CID 176624428
CID 176624428
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028
CID 176817375
CID 176817375

Frequently Asked Questions

What is the IUPAC name of CID 176724361?
The IUPAC name of CID 176724361 (CID 176724361) is not available.
What is the SMILES notation for CID 176724361?
The canonical SMILES for CID 176724361 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.COc1cccc2nc(-c3[c-]cc(C(C)(C)C)c4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176724361?
The InChIKey is FARSFUGFXWMFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N2O2.C15H16N.Ir/c1-29(2)37-26-34(31-15-10-9-11-16-31)27-38(30(3)4)46(37)52-47-42(19-14-20-43(47)53-8)51-49(52)36-23-24-41(50(5,6)7)45-40-25-33-22-21-32-17-12-13-18-35(32)39(33)28-44(40)54-48(36)45;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-22,24-30H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176724361?
CID 176724361 has a molecular weight of 1108.44 g/mol, XLogP of 17.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176724361 is sourced from PubChem (CID 176724361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).