8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine

C47H25N13 — CID 141080072

About 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine

8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine (PubChem CID 141080072) has the molecular formula C47H25N13 and a molecular weight of 771.81 g/mol. Its IUPAC name is 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine.

Molecular Properties

• Compound Name: 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine
• PubChem CID: 141080072
• Molecular Formula: C47H25N13
• Molecular Weight: 771.81 g/mol
• Exact Mass: 771.24
• IUPAC Name: 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine
• SMILES: c1ccc2nnc(-c3c(-c4nncc5ccccc45)c(-c4ncc5ccccc5n4)c(-c4cnc5ccccc5n4)c4c(-c5ccc6cccnc6n5)nnnc34)cc2c1
• InChI: InChI=1S/C47H25N13/c1-4-14-30-28(11-1)24-51-57-43(30)40-39(36-22-27-10-2-6-16-32(27)55-56-36)45-42(44(58-60-59-45)35-20-19-26-13-9-21-48-46(26)54-35)38(37-25-49-33-17-7-8-18-34(33)52-37)41(40)47-50-23-29-12-3-5-15-31(29)53-47/h1-25H
• InChIKey: FLHGILTZFBQNHM-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 167.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine?

The IUPAC name of 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine (CID 141080072) is 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine.

What is the SMILES notation for 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine?

The canonical SMILES for 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine is c1ccc2nnc(-c3c(-c4nncc5ccccc45)c(-c4ncc5ccccc5n4)c(-c4cnc5ccccc5n4)c4c(-c5ccc6cccnc6n5)nnnc34)cc2c1.

What is the InChIKey of 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine?

The InChIKey is FLHGILTZFBQNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N13/c1-4-14-30-28(11-1)24-51-57-43(30)40-39(36-22-27-10-2-6-16-32(27)55-56-36)45-42(44(58-60-59-45)35-20-19-26-13-9-21-48-46(26)54-35)38(37-25-49-33-17-7-8-18-34(33)52-37)41(40)47-50-23-29-12-3-5-15-31(29)53-47/h1-25H.

What are the key properties of 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine?

8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine has a molecular weight of 771.81 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cinnolin-3-yl-4-(1,8-naphthyridin-2-yl)-7-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,2,3-benzotriazine is sourced from PubChem (CID 141080072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).