14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C184H108N14O2S — CID 158480443

About 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 158480443) has the molecular formula C184H108N14O2S and a molecular weight of 2579.05 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 158480443
• Molecular Formula: C184H108N14O2S
• Molecular Weight: 2579.05 g/mol
• Exact Mass: 2576.85
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6sc7ccccc7c6c5c5ccc6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)C3(c4ccccc4-c4ccccc43)c3ccc4ccccc4c3-5)nc3ccc4ccccc4c23)cc1.c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4ccc5ccccc5c43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccc5c6cc7ccccc7cc6oc5c4c4ccc5ccccc5c43)nc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C57H33N3.C43H26N4S.C42H26N4.C42H23N3O2/c1-2-17-37(18-3-1)54-51-39-20-8-5-15-35(39)28-32-48(51)58-56(59-54)60-49-33-30-43-50-38-19-7-4-14-34(38)27-31-47(50)57(45-24-12-10-22-41(45)42-23-11-13-25-46(42)57)53(43)52(49)44-29-26-36-16-6-9-21-40(36)55(44)60;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-26-37-39(33-17-9-10-18-36(33)48-37)38(35)34-24-21-27-11-7-8-16-32(27)40(34)47;1-3-14-28(15-4-1)40-31-19-9-11-21-34(31)43-42(44-40)46-37-26-25-36-38(39(37)33-24-23-27-13-7-8-18-30(27)41(33)46)32-20-10-12-22-35(32)45(36)29-16-5-2-6-17-29;1-2-11-25(12-3-1)38-37-30-16-8-9-17-34(30)47-41(37)44-42(43-38)45-33-21-20-29-32-22-26-13-4-5-14-27(26)23-35(32)46-40(29)36(33)31-19-18-24-10-6-7-15-28(24)39(31)45/h1-33H;1-26H;1-26H;1-23H
• InChIKey: HHLMFPGNIBTHPW-UHFFFAOYSA-N
• XLogP: 47.68
• TPSA: 166.94 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2579.05
LogP ≤ 5	47.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 158480443) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6sc7ccccc7c6c5c5ccc6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-n3c4ccc5c(c4c4ccc6ccccc6c43)C3(c4ccccc4-c4ccccc43)c3ccc4ccccc4c3-5)nc3ccc4ccccc4c23)cc1.c1ccc(-c2nc(-n3c4ccc5c(c6ccccc6n5-c5ccccc5)c4c4ccc5ccccc5c43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccc5c6cc7ccccc7cc6oc5c4c4ccc5ccccc5c43)nc3oc4ccccc4c23)cc1.

What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is HHLMFPGNIBTHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3.C43H26N4S.C42H26N4.C42H23N3O2/c1-2-17-37(18-3-1)54-51-39-20-8-5-15-35(39)28-32-48(51)58-56(59-54)60-49-33-30-43-50-38-19-7-4-14-34(38)27-31-47(50)57(45-24-12-10-22-41(45)42-23-11-13-25-46(42)57)53(43)52(49)44-29-26-36-16-6-9-21-40(36)55(44)60;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-26-37-39(33-17-9-10-18-36(33)48-37)38(35)34-24-21-27-11-7-8-16-32(27)40(34)47;1-3-14-28(15-4-1)40-31-19-9-11-21-34(31)43-42(44-40)46-37-26-25-36-38(39(37)33-24-23-27-13-7-8-18-30(27)41(33)46)32-20-10-12-22-35(32)45(36)29-16-5-2-6-17-29;1-2-11-25(12-3-1)38-37-30-16-8-9-17-34(30)47-41(37)44-42(43-38)45-33-21-20-29-32-22-26-13-4-5-14-27(26)23-35(32)46-40(29)36(33)31-19-18-24-10-6-7-15-28(24)39(31)45/h1-33H;1-26H;1-26H;1-23H.

What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 2579.05 g/mol, XLogP of 47.68, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 158480443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).