2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium

C73H47IrN4- — CID 140838670

About 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium

2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium (PubChem CID 140838670) has the molecular formula C73H47IrN4- and a molecular weight of 1172.42 g/mol. Its IUPAC name is 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium
• PubChem CID: 140838670
• Molecular Formula: C73H47IrN4-
• Molecular Weight: 1172.42 g/mol
• Exact Mass: 1172.34
• IUPAC Name: 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium
• SMILES: Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cn3)cc2-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.[Ir]
• InChI: InChI=1S/C73H47N4.Ir/c1-45-38-46(2)40-55(39-45)56-20-7-8-21-57(56)58-36-34-51(43-63(58)61-25-15-29-67-69(61)62-24-11-14-28-66(62)73(67)64-26-12-9-22-59(64)60-23-10-13-27-65(60)73)68-37-35-54(44-74-68)72-76-70(52-32-30-47-16-3-5-18-49(47)41-52)75-71(77-72)53-33-31-48-17-4-6-19-50(48)42-53;/h3-33,35-44H,1-2H3;/q-1
• InChIKey: OCORQEXNONWPJH-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.42
LogP ≤ 5	18.00
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-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium?

The IUPAC name of 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium (CID 140838670) is 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium.

What is the SMILES notation for 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium?

The canonical SMILES for 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium is Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cn3)cc2-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.[Ir].

What is the InChIKey of 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium?

The InChIKey is OCORQEXNONWPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H47N4.Ir/c1-45-38-46(2)40-55(39-45)56-20-7-8-21-57(56)58-36-34-51(43-63(58)61-25-15-29-67-69(61)62-24-11-14-28-66(62)73(67)64-26-12-9-22-59(64)60-23-10-13-27-65(60)73)68-37-35-54(44-74-68)72-76-70(52-32-30-47-16-3-5-18-49(47)41-52)75-71(77-72)53-33-31-48-17-4-6-19-50(48)42-53;/h3-33,35-44H,1-2H3;/q-1;.

What are the key properties of 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium?

2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium has a molecular weight of 1172.42 g/mol, XLogP of 18.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium is sourced from PubChem (CID 140838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).