2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine

C41H24N4O — CID 155788659

About 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine

2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155788659) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155788659
• Molecular Formula: C41H24N4O
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)nc3c2oc2ccccc23)nc1
• InChI: InChI=1S/C41H24N4O/c1-3-20-33-28(13-1)29-17-7-11-25-12-8-22-35(37(25)29)45(33)34-21-10-15-26-27(34)16-9-18-30(26)41-43-38-31-14-2-4-23-36(31)46-40(38)39(44-41)32-19-5-6-24-42-32/h1-24H
• InChIKey: BYFGICYRMKCTOM-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 155788659) is 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4c(N5c6ccccc6-c6cccc7cccc5c67)cccc34)nc3c2oc2ccccc23)nc1.

What is the InChIKey of 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is BYFGICYRMKCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c1-3-20-33-28(13-1)29-17-7-11-25-12-8-22-35(37(25)29)45(33)34-21-10-15-26-27(34)16-9-18-30(26)41-43-38-31-14-2-4-23-36(31)46-40(38)39(44-41)32-19-5-6-24-42-32/h1-24H.

What are the key properties of 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?

2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 588.67 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-1-yl]-4-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155788659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).