2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

C184H108N20O2S2 — CID 157114095

About 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157114095) has the molecular formula C184H108N20O2S2 and a molecular weight of 2695.16 g/mol. Its IUPAC name is 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 157114095
• Molecular Formula: C184H108N20O2S2
• Molecular Weight: 2695.16 g/mol
• Exact Mass: 2692.84
• IUPAC Name: 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1.c1ccc(-c2nc(-c3ccccc3)c3c(n2)sc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c43)c3oc4ccccc4c3n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c43)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C49H29N5O.C49H29N5S.C43H25N5O.C43H25N5S/c2*1-4-15-30(16-5-1)43-42-36-23-14-26-41(47(36)55-49(42)52-48(51-43)31-17-6-2-7-18-31)54-40-25-13-11-22-34(40)38-29-50-44-37(45(38)54)28-27-35-33-21-10-12-24-39(33)53(46(35)44)32-19-8-3-9-20-32;2*1-3-13-26(14-4-1)42-45-38-31-19-9-12-22-36(31)49-41(38)43(46-42)48-35-21-11-8-18-29(35)33-25-44-37-32(39(33)48)24-23-30-28-17-7-10-20-34(28)47(40(30)37)27-15-5-2-6-16-27/h2*1-29H;2*1-25H
• InChIKey: AHENQSGFOFKRMT-UHFFFAOYSA-N
• XLogP: 47.41
• TPSA: 220.40 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.16
LogP ≤ 5	47.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 157114095) is 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1.c1ccc(-c2nc(-c3ccccc3)c3c(n2)sc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c54)cccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c43)c3oc4ccccc4c3n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c43)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is AHENQSGFOFKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5O.C49H29N5S.C43H25N5O.C43H25N5S/c2*1-4-15-30(16-5-1)43-42-36-23-14-26-41(47(36)55-49(42)52-48(51-43)31-17-6-2-7-18-31)54-40-25-13-11-22-34(40)38-29-50-44-37(45(38)54)28-27-35-33-21-10-12-24-39(33)53(46(35)44)32-19-8-3-9-20-32;2*1-3-13-26(14-4-1)42-45-38-31-19-9-12-22-36(31)49-41(38)43(46-42)48-35-21-11-8-18-29(35)33-25-44-37-32(39(33)48)24-23-30-28-17-7-10-20-34(28)47(40(30)37)27-15-5-2-6-16-27/h2*1-29H;2*1-25H.

What are the key properties of 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2695.16 g/mol, XLogP of 47.41, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine;2,4-diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157114095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).