2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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

C148H82N12O2S — CID 161201892

About 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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 161201892) has the molecular formula C148H82N12O2S and a molecular weight of 2092.43 g/mol. Its IUPAC name is 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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: 161201892
• Molecular Formula: C148H82N12O2S
• Molecular Weight: 2092.43 g/mol
• Exact Mass: 2090.64
• IUPAC Name: 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1
• InChI: InChI=1S/C50H28N4O.C50H28N4S.C48H26N4O/c2*1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-49-46(36-18-8-11-21-42(36)55-49)52-50(51-45)53-40-20-10-7-17-35(40)43-41(53)28-38-34-16-6-9-19-39(34)54-47-33-15-5-4-14-31(33)26-27-37(47)44(43)48(38)54;1-2-13-29-25-30(22-21-27(29)11-1)43-47-44(34-17-7-10-20-40(34)53-47)50-48(49-43)51-38-19-9-6-16-33(38)41-39(51)26-36-32-15-5-8-18-37(32)52-45-31-14-4-3-12-28(31)23-24-35(45)42(41)46(36)52/h2*1-28H;1-26H
• InChIKey: UVBXSBHYUNPYSF-UHFFFAOYSA-N
• XLogP: 39.29
• TPSA: 131.64 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2092.43
LogP ≤ 5	39.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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 161201892) is 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)nc4c3oc3ccccc34)ccc2c1.

What is the InChIKey of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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 UVBXSBHYUNPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O.C50H28N4S.C48H26N4O/c2*1-2-12-29(13-3-1)30-22-24-32(25-23-30)45-49-46(36-18-8-11-21-42(36)55-49)52-50(51-45)53-40-20-10-7-17-35(40)43-41(53)28-38-34-16-6-9-19-39(34)54-47-33-15-5-4-14-31(33)26-27-37(47)44(43)48(38)54;1-2-13-29-25-30(22-21-27(29)11-1)43-47-44(34-17-7-10-20-40(34)53-47)50-48(49-43)51-38-19-9-6-16-33(38)41-39(51)26-36-32-15-5-8-18-37(32)52-45-31-14-4-3-12-28(31)23-24-35(45)42(41)46(36)52/h2*1-28H;1-26H.

What are the key properties of 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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 2092.43 g/mol, XLogP of 39.29, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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]benzofuro[3,2-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]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 161201892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).