2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C138H79N11O4 — CID 157107128

About 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 157107128) has the molecular formula C138H79N11O4 and a molecular weight of 1955.22 g/mol. Its IUPAC name is 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 157107128
• Molecular Formula: C138H79N11O4
• Molecular Weight: 1955.22 g/mol
• Exact Mass: 1953.63
• IUPAC Name: 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1cc(-c2nc(-c3cccc4oc5ccccc5c34)c3oc4ccccc4c3n2)c2ccc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)cc2c1.c1ccc(-c2ccc(-c3nc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)nc4c3oc3ccccc34)cc2)nc1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc(-c3cccc4cccnc34)cc2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C52H29N3O2.C45H26N4O.C41H24N4O/c1-2-15-35-30(11-1)25-27-37-36-18-7-12-31-13-9-21-42(46(31)36)55(50(35)37)33-26-28-34-32(29-33)14-8-19-38(34)52-53-48-40-17-4-6-23-44(40)57-51(48)49(54-52)41-20-10-24-45-47(41)39-16-3-5-22-43(39)56-45;1-2-14-33-27(9-1)24-25-35-34-17-5-10-29-11-7-18-37(39(29)34)49(43(33)35)45-47-41(44-42(48-45)36-15-3-4-19-38(36)50-44)31-22-20-28(21-23-31)32-16-6-12-30-13-8-26-46-40(30)32;1-2-12-29-25(9-1)22-23-31-30-14-7-10-27-11-8-16-34(36(27)30)45(39(29)31)41-43-37(40-38(44-41)32-13-3-4-17-35(32)46-40)28-20-18-26(19-21-28)33-15-5-6-24-42-33/h1-29H;1-26H;1-24H
• InChIKey: AGKQBAJQMSVAEE-UHFFFAOYSA-N
• XLogP: 37.40
• TPSA: 165.40 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.22
LogP ≤ 5	37.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 157107128) is 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2nc(-c3cccc4oc5ccccc5c34)c3oc4ccccc4c3n2)c2ccc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)cc2c1.c1ccc(-c2ccc(-c3nc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)nc4c3oc3ccccc34)cc2)nc1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc(-c3cccc4cccnc34)cc2)c2oc3ccccc3c2n1.

What is the InChIKey of 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is AGKQBAJQMSVAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3O2.C45H26N4O.C41H24N4O/c1-2-15-35-30(11-1)25-27-37-36-18-7-12-31-13-9-21-42(46(31)36)55(50(35)37)33-26-28-34-32(29-33)14-8-19-38(34)52-53-48-40-17-4-6-23-44(40)57-51(48)49(54-52)41-20-10-24-45-47(41)39-16-3-5-22-43(39)56-45;1-2-14-33-27(9-1)24-25-35-34-17-5-10-29-11-7-18-37(39(29)34)49(43(33)35)45-47-41(44-42(48-45)36-15-3-4-19-38(36)50-44)31-22-20-28(21-23-31)32-16-6-12-30-13-8-26-46-40(30)32;1-2-12-29-25(9-1)22-23-31-30-14-7-10-27-11-8-16-34(36(27)30)45(39(29)31)41-43-37(40-38(44-41)32-13-3-4-17-35(32)46-40)28-20-18-26(19-21-28)33-15-5-6-24-42-33/h1-29H;1-26H;1-24H.

What are the key properties of 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1955.22 g/mol, XLogP of 37.40, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(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)naphthalen-1-yl]-4-dibenzofuran-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-pyridin-2-ylphenyl)-[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-quinolin-8-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 157107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).