1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline

C48H32N4O2S — CID 141008276

About 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline

1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline (PubChem CID 141008276) has the molecular formula C48H32N4O2S and a molecular weight of 728.88 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline.

Molecular Properties

• Compound Name: 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
• PubChem CID: 141008276
• Molecular Formula: C48H32N4O2S
• Molecular Weight: 728.88 g/mol
• Exact Mass: 728.22
• IUPAC Name: 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
• SMILES: c1ccc(OC2(c3cccnn3)C(c3ccc4ccccc4n3)=C(c3nccc4ccccc34)C(c3cccs3)=C(c3ccco3)C2c2ccccc2)cc1
• InChI: InChI=1S/C48H32N4O2S/c1-3-16-34(17-4-1)45-42(39-22-12-30-53-39)43(40-23-13-31-55-40)44(47-36-20-9-7-14-32(36)27-29-49-47)46(38-26-25-33-15-8-10-21-37(33)51-38)48(45,41-24-11-28-50-52-41)54-35-18-5-2-6-19-35/h1-31,45H
• InChIKey: ZJPQFIIVVOESAV-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 73.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.88
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?

The IUPAC name of 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline (CID 141008276) is 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline.

What is the SMILES notation for 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?

The canonical SMILES for 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline is c1ccc(OC2(c3cccnn3)C(c3ccc4ccccc4n3)=C(c3nccc4ccccc34)C(c3cccs3)=C(c3ccco3)C2c2ccccc2)cc1.

What is the InChIKey of 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?

The InChIKey is ZJPQFIIVVOESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O2S/c1-3-16-34(17-4-1)45-42(39-22-12-30-53-39)43(40-23-13-31-55-40)44(47-36-20-9-7-14-32(36)27-29-49-47)46(38-26-25-33-15-8-10-21-37(33)51-38)48(45,41-24-11-28-50-52-41)54-35-18-5-2-6-19-35/h1-31,45H.

What are the key properties of 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?

1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline has a molecular weight of 728.88 g/mol, XLogP of 11.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(furan-2-yl)-3-phenoxy-4-phenyl-3-pyridazin-3-yl-2-quinolin-2-yl-6-thiophen-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline is sourced from PubChem (CID 141008276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).