4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C145H86N24 — CID 160924410

About 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 160924410) has the molecular formula C145H86N24 and a molecular weight of 2164.45 g/mol. Its IUPAC name is 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

• Compound Name: 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• PubChem CID: 160924410
• Molecular Formula: C145H86N24
• Molecular Weight: 2164.45 g/mol
• Exact Mass: 2162.75
• IUPAC Name: 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• SMILES: Cc1nc2c(nc1-c1ccccc1)c1nc(C)c(-c3ccccc3)nc1c1nc(C)c(-c3ccccc3)nc21.c1ccc(-c2nc3c4nc(-c5ccccc5)c(-c5ccccc5)nc4c4nc(-c5ccccc5)c(-c5ccccc5)nc4c3nc2-c2ccccc2)cc1.c1ccc2nc3c(nc2c1)c1nc2c4ccccc4c4ccccc4c2nc1c1nc2c4ccccc4c4ccccc4c2nc31.c1ccc2nc3c(nc2c1)c1nc2ccccc2nc1c1nc2ccccc2nc31
• InChI: InChI=1S/C48H30N6.C40H20N6.C33H24N6.C24H12N6/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)50-44-43(49-37)45-47(53-40(34-25-13-4-14-26-34)39(51-45)33-23-11-3-12-24-33)48-46(44)52-41(35-27-15-5-16-28-35)42(54-48)36-29-17-6-18-30-36;1-5-15-25-21(11-1)23-13-3-7-17-27(23)33-31(25)43-37-35-36(42-30-20-10-9-19-29(30)41-35)38-40(39(37)45-33)46-34-28-18-8-4-14-24(28)22-12-2-6-16-26(22)32(34)44-38;1-19-25(22-13-7-4-8-14-22)37-31-28(34-19)32-30(36-20(2)26(38-32)23-15-9-5-10-16-23)33-29(31)35-21(3)27(39-33)24-17-11-6-12-18-24;1-2-8-14-13(7-1)25-19-20(26-14)22-24(30-18-12-6-5-11-17(18)28-22)23-21(19)27-15-9-3-4-10-16(15)29-23/h1-30H;1-20H;4-18H,1-3H3;1-12H
• InChIKey: SSLLVPOAPXYTNC-UHFFFAOYSA-N
• XLogP: 33.53
• TPSA: 309.36 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.45
LogP ≤ 5	33.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The IUPAC name of 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 160924410) is 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

What is the SMILES notation for 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The canonical SMILES for 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is Cc1nc2c(nc1-c1ccccc1)c1nc(C)c(-c3ccccc3)nc1c1nc(C)c(-c3ccccc3)nc21.c1ccc(-c2nc3c4nc(-c5ccccc5)c(-c5ccccc5)nc4c4nc(-c5ccccc5)c(-c5ccccc5)nc4c3nc2-c2ccccc2)cc1.c1ccc2nc3c(nc2c1)c1nc2c4ccccc4c4ccccc4c2nc1c1nc2c4ccccc4c4ccccc4c2nc31.c1ccc2nc3c(nc2c1)c1nc2ccccc2nc1c1nc2ccccc2nc31.

What is the InChIKey of 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The InChIKey is SSLLVPOAPXYTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6.C40H20N6.C33H24N6.C24H12N6/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)50-44-43(49-37)45-47(53-40(34-25-13-4-14-26-34)39(51-45)33-23-11-3-12-24-33)48-46(44)52-41(35-27-15-5-16-28-35)42(54-48)36-29-17-6-18-30-36;1-5-15-25-21(11-1)23-13-3-7-17-27(23)33-31(25)43-37-35-36(42-30-20-10-9-19-29(30)41-35)38-40(39(37)45-33)46-34-28-18-8-4-14-24(28)22-12-2-6-16-26(22)32(34)44-38;1-19-25(22-13-7-4-8-14-22)37-31-28(34-19)32-30(36-20(2)26(38-32)23-15-9-5-10-16-23)33-29(31)35-21(3)27(39-33)24-17-11-6-12-18-24;1-2-8-14-13(7-1)25-19-20(26-14)22-24(30-18-12-6-5-11-17(18)28-22)23-21(19)27-15-9-3-4-10-16(15)29-23/h1-30H;1-20H;4-18H,1-3H3;1-12H.

What are the key properties of 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 2164.45 g/mol, XLogP of 33.53, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 160924410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).