2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline

C61H48N4 — CID 168803595

About 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline

2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline (PubChem CID 168803595) has the molecular formula C61H48N4 and a molecular weight of 837.08 g/mol. Its IUPAC name is 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 168803595
• Molecular Formula: C61H48N4
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.39
• IUPAC Name: 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3cccc4c3-c3ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6ccc7ccccc7n6)n5)cc3C43C4CC5CC(C4)CC3C5)c21
• InChI: InChI=1S/C61H48N4/c1-60(2)50-22-8-7-18-45(50)47-20-11-21-48(56(47)60)46-19-12-23-51-55(46)49-27-25-42(35-52(49)61(51)43-30-36-29-37(32-43)33-44(61)31-36)58-63-57(41-17-10-16-40(34-41)38-13-4-3-5-14-38)64-59(65-58)54-28-26-39-15-6-9-24-53(39)62-54/h3-28,34-37,43-44H,29-33H2,1-2H3
• InChIKey: ZMWUGIBWLBTNQZ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline (CID 168803595) is 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline is CC1(C)c2ccccc2-c2cccc(-c3cccc4c3-c3ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6ccc7ccccc7n6)n5)cc3C43C4CC5CC(C4)CC3C5)c21.

What is the InChIKey of 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline?

The InChIKey is ZMWUGIBWLBTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N4/c1-60(2)50-22-8-7-18-45(50)47-20-11-21-48(56(47)60)46-19-12-23-51-55(46)49-27-25-42(35-52(49)61(51)43-30-36-29-37(32-43)33-44(61)31-36)58-63-57(41-17-10-16-40(34-41)38-13-4-3-5-14-38)64-59(65-58)54-28-26-39-15-6-9-24-53(39)62-54/h3-28,34-37,43-44H,29-33H2,1-2H3.

What are the key properties of 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline?

2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline has a molecular weight of 837.08 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 168803595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).