4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium

C28H13F6IrN2S- — CID 153289341

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium
SMILESFC(F)(F)c1ccc(-c2nnc(-c3[c-]c4ccccc4s3)c3cc4ccccc4cc23)cc1C(F)(F)F.[Ir]
InChIInChI=1S/C28H13F6N2S.Ir/c29-27(30,31)21-10-9-18(13-22(21)28(32,33)34)25-19-11-15-5-1-2-6-16(15)12-20(19)26(36-35-25)24-14-17-7-3-4-8-23(17)37-24;/h1-13H;/q-1;
InChIKeyQNYLLORIDKYABN-UHFFFAOYSA-N
MW715.70 g/mol
LogP9.17
Rot. Bonds2

About 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium

4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium (PubChem CID 153289341) has the molecular formula C28H13F6IrN2S- and a molecular weight of 715.70 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium.

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium
PubChem CID153289341
Molecular FormulaC28H13F6IrN2S-
Molecular Weight715.70 g/mol
Exact Mass716.03
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium
SMILESFC(F)(F)c1ccc(-c2nnc(-c3[c-]c4ccccc4s3)c3cc4ccccc4cc23)cc1C(F)(F)F.[Ir]
InChIInChI=1S/C28H13F6N2S.Ir/c29-27(30,31)21-10-9-18(13-22(21)28(32,33)34)25-19-11-15-5-1-2-6-16(15)12-20(19)26(36-35-25)24-14-17-7-3-4-8-23(17)37-24;/h1-13H;/q-1;
InChIKeyQNYLLORIDKYABN-UHFFFAOYSA-N
XLogP9.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.70
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium (CID 153289341) is 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium.
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium is FC(F)(F)c1ccc(-c2nnc(-c3[c-]c4ccccc4s3)c3cc4ccccc4cc23)cc1C(F)(F)F.[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium?
The InChIKey is QNYLLORIDKYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F6N2S.Ir/c29-27(30,31)21-10-9-18(13-22(21)28(32,33)34)25-19-11-15-5-1-2-6-16(15)12-20(19)26(36-35-25)24-14-17-7-3-4-8-23(17)37-24;/h1-13H;/q-1;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium?
4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium has a molecular weight of 715.70 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-1-[3,4-bis(trifluoromethyl)phenyl]benzo[g]phthalazine;iridium is sourced from PubChem (CID 153289341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).