1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline

C48H33N3 — CID 139298302

About 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline

1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 139298302) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline
• PubChem CID: 139298302
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline
• SMILES: C=C/C=C\c1c(C)c(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4nccc5ccccc45)cc3)n2)cc2ccccc12
• InChI: InChI=1S/C48H33N3/c1-3-4-16-37-31(2)43(28-35-14-6-8-17-38(35)37)45-30-46(44-29-36-15-7-9-18-39(36)41-20-11-12-21-42(41)44)51-48(50-45)34-24-22-33(23-25-34)47-40-19-10-5-13-32(40)26-27-49-47/h3-30H,1H2,2H3/b16-4-
• InChIKey: IWDJVTPKVMMCLQ-XRVIQIRUSA-N
• XLogP: 12.66
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline?

The IUPAC name of 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline (CID 139298302) is 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline.

What is the SMILES notation for 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline?

The canonical SMILES for 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline is C=C/C=C\c1c(C)c(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc(-c4nccc5ccccc45)cc3)n2)cc2ccccc12.

What is the InChIKey of 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline?

The InChIKey is IWDJVTPKVMMCLQ-XRVIQIRUSA-N. The full InChI is InChI=1S/C48H33N3/c1-3-4-16-37-31(2)43(28-35-14-6-8-17-38(35)37)45-30-46(44-29-36-15-7-9-18-39(36)41-20-11-12-21-42(41)44)51-48(50-45)34-24-22-33(23-25-34)47-40-19-10-5-13-32(40)26-27-49-47/h3-30H,1H2,2H3/b16-4-.

What are the key properties of 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline?

1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 651.81 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(1Z)-buta-1,3-dienyl]-3-methylnaphthalen-2-yl]-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 139298302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).