CID 176617804

C59H48IrN4OS-2 — CID 176617804

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)sc2cc(C#N)ccc24)nc2ccccc21.[Ir]
InChIInChI=1S/C44H32N3OS.C15H16N.Ir/c1-25(2)33-20-29(28-11-6-5-7-12-28)21-34(26(3)4)42(33)47-38-16-9-8-15-37(38)46-44(47)32-14-10-13-31-35-23-41-36(22-39(35)48-43(31)32)30-18-17-27(24-45)19-40(30)49-41;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-13,15-23,25-26H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFUWFDBDUGDURRU-UHFFFAOYSA-N
MW1053.34 g/mol
LogP16.39
Rot. Bonds6

About CID 176617804

CID 176617804 (PubChem CID 176617804) has the molecular formula C59H48IrN4OS-2 and a molecular weight of 1053.34 g/mol.

Molecular Properties

Compound NameCID 176617804
PubChem CID176617804
Molecular FormulaC59H48IrN4OS-2
Molecular Weight1053.34 g/mol
Exact Mass1053.32
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)sc2cc(C#N)ccc24)nc2ccccc21.[Ir]
InChIInChI=1S/C44H32N3OS.C15H16N.Ir/c1-25(2)33-20-29(28-11-6-5-7-12-28)21-34(26(3)4)42(33)47-38-16-9-8-15-37(38)46-44(47)32-14-10-13-31-35-23-41-36(22-39(35)48-43(31)32)30-18-17-27(24-45)19-40(30)49-41;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-13,15-23,25-26H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFUWFDBDUGDURRU-UHFFFAOYSA-N
XLogP16.39
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.34
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 171461717
CID 171461717
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 177264559
CID 177264559
CID 176624392
CID 176624392
iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
CID 171051824
CID 176624390
CID 176624390
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
CID 176823065
CID 176823065

Frequently Asked Questions

What is the IUPAC name of CID 176617804?
The IUPAC name of CID 176617804 (CID 176617804) is not available.
What is the SMILES notation for CID 176617804?
The canonical SMILES for CID 176617804 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(cc23)sc2cc(C#N)ccc24)nc2ccccc21.[Ir].
What is the InChIKey of CID 176617804?
The InChIKey is FUWFDBDUGDURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N3OS.C15H16N.Ir/c1-25(2)33-20-29(28-11-6-5-7-12-28)21-34(26(3)4)42(33)47-38-16-9-8-15-37(38)46-44(47)32-14-10-13-31-35-23-41-36(22-39(35)48-43(31)32)30-18-17-27(24-45)19-40(30)49-41;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-13,15-23,25-26H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176617804?
CID 176617804 has a molecular weight of 1053.34 g/mol, XLogP of 16.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176617804 is sourced from PubChem (CID 176617804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).