2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C148H82N12OS2 — CID 158187790

About 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158187790) has the molecular formula C148H82N12OS2 and a molecular weight of 2108.50 g/mol. Its IUPAC name is 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158187790
• Molecular Formula: C148H82N12OS2
• Molecular Weight: 2108.50 g/mol
• Exact Mass: 2106.62
• IUPAC Name: 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3sc3ccccc34)ccc2c1
• InChI: InChI=1S/C50H28N4O.C50H28N4S.C48H26N4S/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)54-40-20-10-7-17-35(40)38-28-37-34-16-6-9-19-39(34)53-41-27-26-31-14-4-5-15-33(31)43(41)44(47(37)53)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)52-38-19-9-6-16-33(38)36-26-35-32-15-5-8-18-37(32)51-39-24-23-28-12-3-4-14-31(28)41(39)42(45(35)51)46(36)52/h2*1-28H;1-26H
• InChIKey: FZIYBAGBSAGRGJ-UHFFFAOYSA-N
• XLogP: 39.75
• TPSA: 118.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.50
LogP ≤ 5	39.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 158187790) is 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3sc3ccccc34)cc2)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7ccccc7n7c8ccc9ccccc9c8c(c54)c67)nc4c3sc3ccccc34)ccc2c1.

What is the InChIKey of 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is FZIYBAGBSAGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O.C50H28N4S.C48H26N4S/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)54-40-20-10-7-17-35(40)38-28-37-34-16-6-9-19-39(34)53-41-27-26-31-14-4-5-15-33(31)43(41)44(47(37)53)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)52-38-19-9-6-16-33(38)36-26-35-32-15-5-8-18-37(32)51-39-24-23-28-12-3-4-14-31(28)41(39)42(45(35)51)46(36)52/h2*1-28H;1-26H.

What are the key properties of 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2108.50 g/mol, XLogP of 39.75, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158187790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).