16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

C165H95N13O2S3 — CID 159822748

About 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 159822748) has the molecular formula C165H95N13O2S3 and a molecular weight of 2387.86 g/mol. Its IUPAC name is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 159822748
• Molecular Formula: C165H95N13O2S3
• Molecular Weight: 2387.86 g/mol
• Exact Mass: 2385.69
• IUPAC Name: 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5c5ccccc5c4c4c5ccccc5c5c6ccccc6oc5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C45H26N4O.C42H25N3S.C40H23N3S.C38H21N3OS/c1-3-15-27(16-4-1)43-46-44(28-17-5-2-6-18-28)48-45(47-43)49-40-34-24-12-8-20-30(34)29-19-7-9-21-31(29)38(40)39-33-23-11-10-22-32(33)37-35-25-13-14-26-36(35)50-42(37)41(39)49;1-2-12-26(13-3-1)27-22-24-28(25-23-27)39-31-16-6-9-19-34(31)43-42(44-39)45-35-20-10-7-17-32(35)37-29-14-4-5-15-30(29)38-33-18-8-11-21-36(33)46-41(38)40(37)45;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-21-11-9-19-30(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43;1-2-12-22(13-3-1)37-39-33-26-17-7-10-20-29(26)42-35(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)32-27-18-8-11-21-30(27)43-36(32)34(31)41/h1-26H;1-25H;1-23H;1-21H
• InChIKey: NMLJXDCMVZNKNM-UHFFFAOYSA-N
• XLogP: 44.97
• TPSA: 162.01 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2387.86
LogP ≤ 5	44.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 159822748) is 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c5ccccc5c5ccccc5c4c4c5ccccc5c5c6ccccc6oc5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is NMLJXDCMVZNKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O.C42H25N3S.C40H23N3S.C38H21N3OS/c1-3-15-27(16-4-1)43-46-44(28-17-5-2-6-18-28)48-45(47-43)49-40-34-24-12-8-20-30(34)29-19-7-9-21-31(29)38(40)39-33-23-11-10-22-32(33)37-35-25-13-14-26-36(35)50-42(37)41(39)49;1-2-12-26(13-3-1)27-22-24-28(25-23-27)39-31-16-6-9-19-34(31)43-42(44-39)45-35-20-10-7-17-32(35)37-29-14-4-5-15-30(29)38-33-18-8-11-21-36(33)46-41(38)40(37)45;1-2-13-25(14-3-1)37-29-18-8-10-20-31(29)41-40(42-37)43-32-21-11-9-19-30(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43;1-2-12-22(13-3-1)37-39-33-26-17-7-10-20-29(26)42-35(33)38(40-37)41-28-19-9-6-16-25(28)31-23-14-4-5-15-24(23)32-27-18-8-11-21-30(27)43-36(32)34(31)41/h1-26H;1-25H;1-23H;1-21H.

What are the key properties of 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?

16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 2387.86 g/mol, XLogP of 44.97, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 159822748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).