2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole

C50H37IrN3O-2 — CID 155623912

About 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole (PubChem CID 155623912) has the molecular formula C50H37IrN3O-2 and a molecular weight of 888.08 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
• PubChem CID: 155623912
• Molecular Formula: C50H37IrN3O-2
• Molecular Weight: 888.08 g/mol
• Exact Mass: 888.26
• IUPAC Name: 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
• SMILES: Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)nc2ccccc12.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2o1
• InChI: InChI=1S/C31H25N2.C19H12NO.Ir/c1-19-10-9-11-20(2)28(19)29-23-13-6-8-15-27(23)32-30(33-29)21-16-17-26-24(18-21)22-12-5-7-14-25(22)31(26,3)4;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;/h5-15,17-18H,1-4H3;1-9,11-13H;/q2*-1
• InChIKey: DCAXWJDLEKCGTE-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.08
LogP ≤ 5	12.65
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-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole?

The IUPAC name of 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole (CID 155623912) is 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole.

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

The canonical SMILES for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole is Cc1cccc(C)c1-c1nc(-c2[c-]cc3c(c2)-c2ccccc2C3(C)C)nc2ccccc12.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1nc2ccccc2o1.

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

The InChIKey is DCAXWJDLEKCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N2.C19H12NO.Ir/c1-19-10-9-11-20(2)28(19)29-23-13-6-8-15-27(23)32-30(33-29)21-16-17-26-24(18-21)22-12-5-7-14-25(22)31(26,3)4;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;/h5-15,17-18H,1-4H3;1-9,11-13H;/q2*-1;.

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

2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole has a molecular weight of 888.08 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 155623912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).