2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole

C57H43N3 — CID 170260138

About 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole

2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole (PubChem CID 170260138) has the molecular formula C57H43N3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole.

Molecular Properties

• Compound Name: 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole
• PubChem CID: 170260138
• Molecular Formula: C57H43N3
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.35
• IUPAC Name: 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole
• SMILES: C=CCCc1c(C)c2ccc(-c3cccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)cc2n1-c1ccccc1
• InChI: InChI=1S/C57H43N3/c1-3-4-30-55-39(2)48-32-31-44(37-56(48)60(55)47-26-12-7-13-27-47)43-23-16-24-45(35-43)49-33-34-52(51-29-15-14-28-50(49)51)54-38-53(58-57(59-54)41-20-10-6-11-21-41)46-25-17-22-42(36-46)40-18-8-5-9-19-40/h3,5-29,31-38H,1,4,30H2,2H3
• InChIKey: MLLVZFBIWOYCMU-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole?

The IUPAC name of 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole (CID 170260138) is 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole.

What is the SMILES notation for 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole?

The canonical SMILES for 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole is C=CCCc1c(C)c2ccc(-c3cccc(-c4ccc(-c5cc(-c6cccc(-c7ccccc7)c6)nc(-c6ccccc6)n5)c5ccccc45)c3)cc2n1-c1ccccc1.

What is the InChIKey of 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole?

The InChIKey is MLLVZFBIWOYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N3/c1-3-4-30-55-39(2)48-32-31-44(37-56(48)60(55)47-26-12-7-13-27-47)43-23-16-24-45(35-43)49-33-34-52(51-29-15-14-28-50(49)51)54-38-53(58-57(59-54)41-20-10-6-11-21-41)46-25-17-22-42(36-46)40-18-8-5-9-19-40/h3,5-29,31-38H,1,4,30H2,2H3.

What are the key properties of 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole?

2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole has a molecular weight of 769.99 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-3-methyl-1-phenyl-6-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]indole is sourced from PubChem (CID 170260138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).