2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C138H79N11OS3 — CID 158214446

About 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158214446) has the molecular formula C138H79N11OS3 and a molecular weight of 2003.43 g/mol. Its IUPAC name is 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158214446
• Molecular Formula: C138H79N11OS3
• Molecular Weight: 2003.43 g/mol
• Exact Mass: 2001.56
• IUPAC Name: 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)nc4c3sc3ccccc34)cc2)nc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1cccc2c(-c3nc(-c4cccc5oc6ccccc6c45)c4sc5ccccc5c4n3)cccc12.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc(-c3cccc4cccnc34)cc2)c2sc3ccccc3c2n1
• InChI: InChI=1S/C52H29N3OS.C45H26N4S.C41H24N4S/c1-2-13-32-29-43-40(28-31(32)12-1)35-20-7-14-30-15-8-24-42(47(30)35)55(43)41-23-10-18-33-34(41)19-9-21-36(33)52-53-49-38-17-4-6-27-46(38)57-51(49)50(54-52)39-22-11-26-45-48(39)37-16-3-5-25-44(37)56-45;1-2-10-32-26-38-36(25-31(32)9-1)34-17-5-11-28-12-7-18-37(40(28)34)49(38)45-47-42(44-43(48-45)35-15-3-4-19-39(35)50-44)30-22-20-27(21-23-30)33-16-6-13-29-14-8-24-46-41(29)33;1-2-10-29-24-35-32(23-28(29)9-1)30-14-7-11-26-12-8-16-34(37(26)30)45(35)41-43-38(40-39(44-41)31-13-3-4-17-36(31)46-40)27-20-18-25(19-21-27)33-15-5-6-22-42-33/h1-29H;1-26H;1-24H
• InChIKey: GCLXTRHIUTXXHH-UHFFFAOYSA-N
• XLogP: 38.80
• TPSA: 125.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.43
LogP ≤ 5	38.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 158214446) is 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)nc4c3sc3ccccc34)cc2)nc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1cccc2c(-c3nc(-c4cccc5oc6ccccc6c45)c4sc5ccccc5c4n3)cccc12.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc(-c3cccc4cccnc34)cc2)c2sc3ccccc3c2n1.

What is the InChIKey of 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is GCLXTRHIUTXXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3OS.C45H26N4S.C41H24N4S/c1-2-13-32-29-43-40(28-31(32)12-1)35-20-7-14-30-15-8-24-42(47(30)35)55(43)41-23-10-18-33-34(41)19-9-21-36(33)52-53-49-38-17-4-6-27-46(38)57-51(49)50(54-52)39-22-11-26-45-48(39)37-16-3-5-25-44(37)56-45;1-2-10-32-26-38-36(25-31(32)9-1)34-17-5-11-28-12-7-18-37(40(28)34)49(38)45-47-42(44-43(48-45)35-15-3-4-19-39(35)50-44)30-22-20-27(21-23-30)33-16-6-13-29-14-8-24-46-41(29)33;1-2-10-29-24-35-32(23-28(29)9-1)30-14-7-11-26-12-8-16-34(37(26)30)45(35)41-43-38(40-39(44-41)31-13-3-4-17-36(31)46-40)27-20-18-25(19-21-27)33-15-5-6-22-42-33/h1-29H;1-26H;1-24H.

What are the key properties of 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2003.43 g/mol, XLogP of 38.80, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158214446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).