2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)

C66H51IrN4O2S3 — CID 58914270

IUPAC2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
SMILESCCC(CC(C)C(=O)OCCc1c[c-]c(-c2nc3ccccc3s2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C40H35N2O2S.2C13H8NS.Ir/c1-3-29(30-20-22-32(23-21-30)42-36-13-7-4-10-33(36)34-11-5-8-14-37(34)42)26-27(2)40(43)44-25-24-28-16-18-31(19-17-28)39-41-35-12-6-9-15-38(35)45-39;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h4-18,20-23,27,29H,3,24-26H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyFQQVYRCEUGZEMS-UHFFFAOYSA-N
MW1220.58 g/mol
LogP17.69
Rot. Bonds12

About 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)

2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) (PubChem CID 58914270) has the molecular formula C66H51IrN4O2S3 and a molecular weight of 1220.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
PubChem CID58914270
Molecular FormulaC66H51IrN4O2S3
Molecular Weight1220.58 g/mol
Exact Mass1220.28
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)
SMILESCCC(CC(C)C(=O)OCCc1c[c-]c(-c2nc3ccccc3s2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C40H35N2O2S.2C13H8NS.Ir/c1-3-29(30-20-22-32(23-21-30)42-36-13-7-4-10-33(36)34-11-5-8-14-37(34)42)26-27(2)40(43)44-25-24-28-16-18-31(19-17-28)39-41-35-12-6-9-15-38(35)45-39;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h4-18,20-23,27,29H,3,24-26H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyFQQVYRCEUGZEMS-UHFFFAOYSA-N
XLogP17.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.58
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) (CID 58914270) is 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole).
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) is CCC(CC(C)C(=O)OCCc1c[c-]c(-c2nc3ccccc3s2)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)?
The InChIKey is FQQVYRCEUGZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N2O2S.2C13H8NS.Ir/c1-3-29(30-20-22-32(23-21-30)42-36-13-7-4-10-33(36)34-11-5-8-14-37(34)42)26-27(2)40(43)44-25-24-28-16-18-31(19-17-28)39-41-35-12-6-9-15-38(35)45-39;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h4-18,20-23,27,29H,3,24-26H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole)?
2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 1220.58 g/mol, XLogP of 17.69, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)benzene-5-id-1-yl]ethyl 4-(4-carbazol-9-ylphenyl)-2-methylhexanoate;iridium(3+);bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58914270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).