2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole

C50H39IrN3S-2 — CID 155623942

About 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole

2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole (PubChem CID 155623942) has the molecular formula C50H39IrN3S-2 and a molecular weight of 906.17 g/mol. Its IUPAC name is 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole
• PubChem CID: 155623942
• Molecular Formula: C50H39IrN3S-2
• Molecular Weight: 906.17 g/mol
• Exact Mass: 906.25
• IUPAC Name: 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole
• SMILES: CCC1(CC)c2c[c-]c(-c3nc(-c4c(C)cccc4C)c4ccccc4n3)cc2-c2ccccc21.[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C33H29N2.C17H10NS.Ir/c1-5-33(6-2)27-16-9-7-14-24(27)26-20-23(18-19-28(26)33)32-34-29-17-10-8-15-25(29)31(35-32)30-21(3)12-11-13-22(30)4;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;/h7-17,19-20H,5-6H2,1-4H3;1-9,11H;/q2*-1
• InChIKey: SXIVAGGCSFEDPN-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.17
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole?

The IUPAC name of 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole (CID 155623942) is 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole?

The canonical SMILES for 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole is CCC1(CC)c2c[c-]c(-c3nc(-c4c(C)cccc4C)c4ccccc4n3)cc2-c2ccccc21.[Ir].[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.

What is the InChIKey of 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole?

The InChIKey is SXIVAGGCSFEDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2.C17H10NS.Ir/c1-5-33(6-2)27-16-9-7-14-24(27)26-20-23(18-19-28(26)33)32-34-29-17-10-8-15-25(29)31(35-32)30-21(3)12-11-13-22(30)4;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;/h7-17,19-20H,5-6H2,1-4H3;1-9,11H;/q2*-1;.

What are the key properties of 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole?

2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole has a molecular weight of 906.17 g/mol, XLogP of 13.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 155623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).