1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole

C47H31N9O — CID 141099575

About 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole

1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole (PubChem CID 141099575) has the molecular formula C47H31N9O and a molecular weight of 737.83 g/mol. Its IUPAC name is 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole.

Molecular Properties

• Compound Name: 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole
• PubChem CID: 141099575
• Molecular Formula: C47H31N9O
• Molecular Weight: 737.83 g/mol
• Exact Mass: 737.27
• IUPAC Name: 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole
• SMILES: c1ccc(C2(c3cc4ccccc4o3)C(c3cccnn3)=C(c3ncccn3)C(c3cnccn3)=C(c3cc4ccccc4[nH]3)C2c2[nH]cc3ccccc23)nc1
• InChI: InChI=1S/C47H31N9O/c1-4-14-32-31(13-1)27-53-45(32)44-41(35-25-29-11-2-5-15-33(29)55-35)40(36-28-48-23-24-49-36)42(46-51-20-10-21-52-46)43(34-16-9-22-54-56-34)47(44,38-18-7-8-19-50-38)39-26-30-12-3-6-17-37(30)57-39/h1-28,44,53,55H
• InChIKey: KJQDILWSWYENRK-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 134.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.83
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole?

The IUPAC name of 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole (CID 141099575) is 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole.

What is the SMILES notation for 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole?

The canonical SMILES for 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole is c1ccc(C2(c3cc4ccccc4o3)C(c3cccnn3)=C(c3ncccn3)C(c3cnccn3)=C(c3cc4ccccc4[nH]3)C2c2[nH]cc3ccccc23)nc1.

What is the InChIKey of 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole?

The InChIKey is KJQDILWSWYENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N9O/c1-4-14-32-31(13-1)27-53-45(32)44-41(35-25-29-11-2-5-15-33(29)55-35)40(36-28-48-23-24-49-36)42(46-51-20-10-21-52-46)43(34-16-9-22-54-56-34)47(44,38-18-7-8-19-50-38)39-26-30-12-3-6-17-37(30)57-39/h1-28,44,53,55H.

What are the key properties of 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole?

1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole has a molecular weight of 737.83 g/mol, XLogP of 9.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-benzofuran-2-yl)-2-(1H-indol-2-yl)-3-pyrazin-2-yl-5-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-ylcyclohexa-2,4-dien-1-yl]-2H-isoindole is sourced from PubChem (CID 141099575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).