8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline

C57H39N — CID 129172606

About 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline

8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline (PubChem CID 129172606) has the molecular formula C57H39N and a molecular weight of 737.95 g/mol. Its IUPAC name is 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline.

Molecular Properties

• Compound Name: 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline
• PubChem CID: 129172606
• Molecular Formula: C57H39N
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.31
• IUPAC Name: 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline
• SMILES: Cc1c(/C=C\C(C)c2ccc3c(c2)-c2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc2C32c3ccccc3-c3ccccc32)ccc2cccnc12
• InChI: InChI=1S/C57H39N/c1-35(24-25-37-26-27-38-13-12-32-58-56(38)36(37)2)39-29-31-53-50(33-39)55-41(20-11-23-54(55)57(53)51-21-9-7-18-47(51)48-19-8-10-22-52(48)57)40-28-30-46-44-16-4-3-14-42(44)43-15-5-6-17-45(43)49(46)34-40/h3-35H,1-2H3/b25-24-
• InChIKey: MIHQMKUNQLMRBK-IZHYLOQSSA-N
• XLogP: 14.83
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline?

The IUPAC name of 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline (CID 129172606) is 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline.

What is the SMILES notation for 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline?

The canonical SMILES for 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline is Cc1c(/C=C\C(C)c2ccc3c(c2)-c2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc2C32c3ccccc3-c3ccccc32)ccc2cccnc12.

What is the InChIKey of 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline?

The InChIKey is MIHQMKUNQLMRBK-IZHYLOQSSA-N. The full InChI is InChI=1S/C57H39N/c1-35(24-25-37-26-27-38-13-12-32-58-56(38)36(37)2)39-29-31-53-50(33-39)55-41(20-11-23-54(55)57(53)51-21-9-7-18-47(51)48-19-8-10-22-52(48)57)40-28-30-46-44-16-4-3-14-42(44)43-15-5-6-17-45(43)49(46)34-40/h3-35H,1-2H3/b25-24-.

What are the key properties of 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline?

8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline has a molecular weight of 737.95 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-7-[(Z)-3-(5-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)but-1-enyl]quinoline is sourced from PubChem (CID 129172606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).