2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)

C59H61IrN9O3-2 — CID 158030976

IUPAC2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)
SMILESC.CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir]
InChIInChI=1S/C20H25N3O.2C19H16N3O.CH4.Ir/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;2*1-13(2)23-19-12-11-18(14-7-3-4-8-15(14)19)22-20-16-9-5-6-10-17(16)21-22;;/h6-12,24H,13H2,1-5H3;2*3-10,12-13H,1-2H3;1H4;/q;2*-1;;
InChIKeyUCRRFUJTIJXIAC-UHFFFAOYSA-N
MW1136.41 g/mol
LogP13.80
Rot. Bonds9

About 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)

2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole) (PubChem CID 158030976) has the molecular formula C59H61IrN9O3-2 and a molecular weight of 1136.41 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole).

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)
PubChem CID158030976
Molecular FormulaC59H61IrN9O3-2
Molecular Weight1136.41 g/mol
Exact Mass1136.45
IUPAC Name2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)
SMILESC.CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir]
InChIInChI=1S/C20H25N3O.2C19H16N3O.CH4.Ir/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;2*1-13(2)23-19-12-11-18(14-7-3-4-8-15(14)19)22-20-16-9-5-6-10-17(16)21-22;;/h6-12,24H,13H2,1-5H3;2*3-10,12-13H,1-2H3;1H4;/q;2*-1;;
InChIKeyUCRRFUJTIJXIAC-UHFFFAOYSA-N
XLogP13.80
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.41
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)?
The IUPAC name of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole) (CID 158030976) is 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole).
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole) is C.CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.CC(C)Oc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].
What is the InChIKey of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)?
The InChIKey is UCRRFUJTIJXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2C19H16N3O.CH4.Ir/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23;2*1-13(2)23-19-12-11-18(14-7-3-4-8-15(14)19)22-20-16-9-5-6-10-17(16)21-22;;/h6-12,24H,13H2,1-5H3;2*3-10,12-13H,1-2H3;1H4;/q;2*-1;;.
What are the key properties of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole)?
2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole) has a molecular weight of 1136.41 g/mol, XLogP of 13.80, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;iridium;methane;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole) is sourced from PubChem (CID 158030976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).