2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C146H80N12OS2 — CID 157280122

About 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157280122) has the molecular formula C146H80N12OS2 and a molecular weight of 2082.46 g/mol. Its IUPAC name is 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 157280122
• Molecular Formula: C146H80N12OS2
• Molecular Weight: 2082.46 g/mol
• Exact Mass: 2080.60
• IUPAC Name: 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)ccc2c1
• InChI: InChI=1S/C50H28N4S.C48H26N4O.C48H26N4S/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)46-49-47(36-18-8-11-21-42(36)55-49)52-50(51-46)54-39-20-10-7-17-35(39)44-41(54)28-37-34-16-6-9-19-38(34)53-40-27-26-31-14-4-5-15-33(31)43(40)45(44)48(37)53;2*1-2-13-29-25-30(22-21-27(29)11-1)44-47-45(34-17-7-10-20-40(34)53-47)50-48(49-44)52-37-19-9-6-16-33(37)42-39(52)26-35-32-15-5-8-18-36(32)51-38-24-23-28-12-3-4-14-31(28)41(38)43(42)46(35)51/h1-28H;2*1-26H
• InChIKey: AZOHTFIGGDTXEU-UHFFFAOYSA-N
• XLogP: 39.24
• TPSA: 118.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.46
LogP ≤ 5	39.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 157280122) is 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7c8ccccc8ccc7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)ccc2c1.

What is the InChIKey of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is AZOHTFIGGDTXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S.C48H26N4O.C48H26N4S/c1-2-12-29(13-3-1)30-22-24-32(25-23-30)46-49-47(36-18-8-11-21-42(36)55-49)52-50(51-46)54-39-20-10-7-17-35(39)44-41(54)28-37-34-16-6-9-19-38(34)53-40-27-26-31-14-4-5-15-33(31)43(40)45(44)48(37)53;2*1-2-13-29-25-30(22-21-27(29)11-1)44-47-45(34-17-7-10-20-40(34)53-47)50-48(49-44)52-37-19-9-6-16-33(37)42-39(52)26-35-32-15-5-8-18-36(32)51-38-24-23-28-12-3-4-14-31(28)41(38)43(42)46(35)51/h1-28H;2*1-26H.

What are the key properties of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2082.46 g/mol, XLogP of 39.24, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).