2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine

C46H27N3O — CID 155789205

About 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine

2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155789205) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155789205
• Molecular Formula: C46H27N3O
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)nc4c3oc3ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C46H27N3O/c1-2-12-28(13-3-1)31-26-27-36(34-19-7-6-18-33(31)34)42-45-43(38-20-8-9-23-40(38)50-45)48-46(47-42)49-39-22-11-16-30-15-10-21-35(41(30)39)37-25-24-29-14-4-5-17-32(29)44(37)49/h1-27H
• InChIKey: UNEVZVHLSJTPQZ-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 155789205) is 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)nc4c3oc3ccccc34)c3ccccc23)cc1.

What is the InChIKey of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is UNEVZVHLSJTPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-12-28(13-3-1)31-26-27-36(34-19-7-6-18-33(31)34)42-45-43(38-20-8-9-23-40(38)50-45)48-46(47-42)49-39-22-11-16-30-15-10-21-35(41(30)39)37-25-24-29-14-4-5-17-32(29)44(37)49/h1-27H.

What are the key properties of 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine?

2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 637.74 g/mol, XLogP of 12.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)-4-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155789205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).