9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium

C46H43IrN2- — CID 140790062

About 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium

9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium (PubChem CID 140790062) has the molecular formula C46H43IrN2- and a molecular weight of 816.08 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium
• PubChem CID: 140790062
• Molecular Formula: C46H43IrN2-
• Molecular Weight: 816.08 g/mol
• Exact Mass: 816.31
• IUPAC Name: 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3[c-]ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)ncc21.[Ir]
• InChI: InChI=1S/C46H43N2.Ir/c1-44(2)25-26-45(3,4)42-30-47-43(29-41(42)44)33-15-12-16-35(27-33)48(34-21-19-32(20-22-34)31-13-8-7-9-14-31)36-23-24-38-37-17-10-11-18-39(37)46(5,6)40(38)28-36;/h7-14,16-24,27-30H,25-26H2,1-6H3;/q-1
• InChIKey: RHOUIRLUYKTHHM-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.08
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium?

The IUPAC name of 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium (CID 140790062) is 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium.

What is the SMILES notation for 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium?

The canonical SMILES for 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium is CC1(C)CCC(C)(C)c2cc(-c3[c-]ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)ncc21.[Ir].

What is the InChIKey of 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium?

The InChIKey is RHOUIRLUYKTHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N2.Ir/c1-44(2)25-26-45(3,4)42-30-47-43(29-41(42)44)33-15-12-16-35(27-33)48(34-21-19-32(20-22-34)31-13-8-7-9-14-31)36-23-24-38-37-17-10-11-18-39(37)46(5,6)40(38)28-36;/h7-14,16-24,27-30H,25-26H2,1-6H3;/q-1;.

What are the key properties of 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium?

9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium has a molecular weight of 816.08 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-(4-phenylphenyl)-N-[3-(5,5,8,8-tetramethyl-6,7-dihydroisoquinolin-3-yl)benzene-4-id-1-yl]fluoren-2-amine;iridium is sourced from PubChem (CID 140790062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).