iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide

C59H40IrN4OS2-2 — CID 59359285

IUPACiridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir]
InChIInChI=1S/C39H27N2OS.C20H13N2S.Ir/c1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;/h3-12,14-24H,1-2H3;2-6,8-12H,1H3;/q2*-1;
InChIKeyJPFGATYTAXFTFG-UHFFFAOYSA-N
MW1077.35 g/mol
LogP15.96
Rot. Bonds6

About iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide

iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 59359285) has the molecular formula C59H40IrN4OS2-2 and a molecular weight of 1077.35 g/mol. Its IUPAC name is iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

Compound Nameiridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide
PubChem CID59359285
Molecular FormulaC59H40IrN4OS2-2
Molecular Weight1077.35 g/mol
Exact Mass1077.23
IUPAC Nameiridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir]
InChIInChI=1S/C39H27N2OS.C20H13N2S.Ir/c1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;/h3-12,14-24H,1-2H3;2-6,8-12H,1H3;/q2*-1;
InChIKeyJPFGATYTAXFTFG-UHFFFAOYSA-N
XLogP15.96
TPSA43.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.35
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The IUPAC name of iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide (CID 59359285) is iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide.
What is the SMILES notation for iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The canonical SMILES for iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc(-c3cc[c-]c4c3c3ccccc3n3ccnc43)s2)cc1.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)s1.[Ir].
What is the InChIKey of iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The InChIKey is JPFGATYTAXFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N2OS.C20H13N2S.Ir/c1-25-23-32(26-9-4-3-5-10-26)38(42-2)33(24-25)27-15-17-28(18-16-27)35-19-20-36(43-35)30-12-8-13-31-37(30)29-11-6-7-14-34(29)41-22-21-40-39(31)41;1-13-9-10-18(23-13)15-6-4-7-16-19(15)14-5-2-3-8-17(14)22-12-11-21-20(16)22;/h3-12,14-24H,1-2H3;2-6,8-12H,1H3;/q2*-1;.
What are the key properties of iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 1077.35 g/mol, XLogP of 15.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-[5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]thiophen-2-yl]-12H-imidazo[1,2-f]phenanthridin-12-ide;9-(5-methylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 59359285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).