CID 171051616

C63H55IrN3O-2 — CID 171051616

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1oc1c2ccc2cc(-c3ccccc3)c3ccccc3c21.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C47H37N2O.C16H18N.Ir/c1-29(2)40-27-34(31-14-7-5-8-15-31)28-41(30(3)4)44(40)49-25-24-48-47(49)39-21-13-20-37-38-23-22-33-26-42(32-16-9-6-10-17-32)35-18-11-12-19-36(35)43(33)46(38)50-45(37)39;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h5-20,22-30H,1-4H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i;11D2;
InChIKeyRDKJTLIYHNCJQH-YXZWVCJGSA-N
MW1064.38 g/mol
LogP17.26
Rot. Bonds8

About CID 171051616

CID 171051616 (PubChem CID 171051616) has the molecular formula C63H55IrN3O-2 and a molecular weight of 1064.38 g/mol.

Molecular Properties

Compound NameCID 171051616
PubChem CID171051616
Molecular FormulaC63H55IrN3O-2
Molecular Weight1064.38 g/mol
Exact Mass1064.41
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1oc1c2ccc2cc(-c3ccccc3)c3ccccc3c21.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C47H37N2O.C16H18N.Ir/c1-29(2)40-27-34(31-14-7-5-8-15-31)28-41(30(3)4)44(40)49-25-24-48-47(49)39-21-13-20-37-38-23-22-33-26-42(32-16-9-6-10-17-32)35-18-11-12-19-36(35)43(33)46(38)50-45(37)39;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h5-20,22-30H,1-4H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i;11D2;
InChIKeyRDKJTLIYHNCJQH-YXZWVCJGSA-N
XLogP17.26
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.38
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)benzimidazole
CID 171051555
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 171051737
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 164760406
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
CID 176817408
CID 176817408
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657889
CID 176624390
CID 176624390
CID 176823381
CID 176823381
CID 176823802
CID 176823802
CID 160588668
CID 160588668

Frequently Asked Questions

What is the IUPAC name of CID 171051616?
The IUPAC name of CID 171051616 (CID 171051616) is not available.
What is the SMILES notation for CID 171051616?
The canonical SMILES for CID 171051616 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]ccc2c1oc1c2ccc2cc(-c3ccccc3)c3ccccc3c21.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].
What is the InChIKey of CID 171051616?
The InChIKey is RDKJTLIYHNCJQH-YXZWVCJGSA-N. The full InChI is InChI=1S/C47H37N2O.C16H18N.Ir/c1-29(2)40-27-34(31-14-7-5-8-15-31)28-41(30(3)4)44(40)49-25-24-48-47(49)39-21-13-20-37-38-23-22-33-26-42(32-16-9-6-10-17-32)35-18-11-12-19-36(35)43(33)46(38)50-45(37)39;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h5-20,22-30H,1-4H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i;11D2;.
What are the key properties of CID 171051616?
CID 171051616 has a molecular weight of 1064.38 g/mol, XLogP of 17.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171051616 is sourced from PubChem (CID 171051616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).