CID 164790876

C65H51IrN3OS-2 — CID 164790876

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)sc2ccccc24)c1.[Ir]
InChIInChI=1S/C39H33N2.C26H18NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-15(2)16-10-11-27-22(12-16)19-8-5-7-18-20-14-25-21(13-23(20)28-26(18)19)17-6-3-4-9-24(17)29-25;/h5-19,21-26H,1-4H3;3-7,9-15H,1-2H3;/q2*-1;
InChIKeySTVPZUMSVIYDBO-UHFFFAOYSA-N
MW1114.43 g/mol
LogP18.65
Rot. Bonds7

About CID 164790876

CID 164790876 (PubChem CID 164790876) has the molecular formula C65H51IrN3OS-2 and a molecular weight of 1114.43 g/mol.

Molecular Properties

Compound NameCID 164790876
PubChem CID164790876
Molecular FormulaC65H51IrN3OS-2
Molecular Weight1114.43 g/mol
Exact Mass1114.34
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)sc2ccccc24)c1.[Ir]
InChIInChI=1S/C39H33N2.C26H18NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-15(2)16-10-11-27-22(12-16)19-8-5-7-18-20-14-25-21(13-23(20)28-26(18)19)17-6-3-4-9-24(17)29-25;/h5-19,21-26H,1-4H3;3-7,9-15H,1-2H3;/q2*-1;
InChIKeySTVPZUMSVIYDBO-UHFFFAOYSA-N
XLogP18.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.43
LogP ≤ 518.65
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

CID 164790889
CID 164790889
CID 171461717
CID 171461717
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
CID 171461750
CID 171461750
CID 176617804
CID 176617804
CID 171461706
CID 171461706
CID 171461742
CID 171461742
CID 171461647
CID 171461647
CID 171461615
CID 171461615
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
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355

Frequently Asked Questions

What is the IUPAC name of CID 164790876?
The IUPAC name of CID 164790876 (CID 164790876) is not available.
What is the SMILES notation for CID 164790876?
The canonical SMILES for CID 164790876 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3c(ccc4ccccc43)c2)nc2ccccc21.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)sc2ccccc24)c1.[Ir].
What is the InChIKey of CID 164790876?
The InChIKey is STVPZUMSVIYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N2.C26H18NOS.Ir/c1-25(2)34-23-31(27-12-6-5-7-13-27)24-35(26(3)4)38(34)41-37-17-11-10-16-36(37)40-39(41)30-20-21-33-29(22-30)19-18-28-14-8-9-15-32(28)33;1-15(2)16-10-11-27-22(12-16)19-8-5-7-18-20-14-25-21(13-23(20)28-26(18)19)17-6-3-4-9-24(17)29-25;/h5-19,21-26H,1-4H3;3-7,9-15H,1-2H3;/q2*-1;.
What are the key properties of CID 164790876?
CID 164790876 has a molecular weight of 1114.43 g/mol, XLogP of 18.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164790876 is sourced from PubChem (CID 164790876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).