26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene

C142H86N18 — CID 161372944

About 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene

26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene (PubChem CID 161372944) has the molecular formula C142H86N18 and a molecular weight of 2044.38 g/mol. Its IUPAC name is 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene
• PubChem CID: 161372944
• Molecular Formula: C142H86N18
• Molecular Weight: 2044.38 g/mol
• Exact Mass: 2042.73
• IUPAC Name: 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cc3c5cccnc5n5ccnc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c5ccc6c7cccnc7n7ccnc7c6c5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5cccnc5n5ccnc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccc6c7cccnc7n7ccnc7c6c5n(-c5ccccc5)c4cc32)cc1
• InChI: InChI=1S/2C38H23N5.2C33H20N4/c1-3-10-24(11-4-1)42-30-16-8-7-14-28(30)33-31(42)19-20-32-34(33)29-18-17-26-27-15-9-21-39-37(27)41-23-22-40-38(41)35(26)36(29)43(32)25-12-5-2-6-13-25;1-3-10-24(11-4-1)42-32-16-8-7-14-26(32)30-22-31-28-18-17-27-29-15-9-19-39-37(29)41-21-20-40-38(41)35(27)36(28)43(34(31)23-33(30)42)25-12-5-2-6-13-25;1-2-7-21(8-3-1)37-29-11-5-4-9-24(29)31-27-17-20-18-28-26(19-25(20)22(27)12-13-30(31)37)23-10-6-14-34-32(23)36-16-15-35-33(28)36;1-2-7-22(8-3-1)37-30-11-5-4-9-23(30)28-16-20-15-21-17-29-27(18-25(21)26(20)19-31(28)37)24-10-6-12-34-32(24)36-14-13-35-33(29)36/h2*1-23H;1-16,18-19H,17H2;1-14,16-19H,15H2
• InChIKey: VQRXSZYXMZXWNI-UHFFFAOYSA-N
• XLogP: 33.87
• TPSA: 150.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.38
LogP ≤ 5	33.87
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 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene?

The IUPAC name of 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene (CID 161372944) is 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene.

What is the SMILES notation for 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene?

The canonical SMILES for 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cc3c5cccnc5n5ccnc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3c4c5ccc6c7cccnc7n7ccnc7c6c5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)-c2cc3c5cccnc5n5ccnc5c3cc2C4)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccc6c7cccnc7n7ccnc7c6c5n(-c5ccccc5)c4cc32)cc1.

What is the InChIKey of 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene?

The InChIKey is VQRXSZYXMZXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H23N5.2C33H20N4/c1-3-10-24(11-4-1)42-30-16-8-7-14-28(30)33-31(42)19-20-32-34(33)29-18-17-26-27-15-9-21-39-37(27)41-23-22-40-38(41)35(26)36(29)43(32)25-12-5-2-6-13-25;1-3-10-24(11-4-1)42-32-16-8-7-14-26(32)30-22-31-28-18-17-27-29-15-9-19-39-37(29)41-21-20-40-38(41)35(27)36(28)43(34(31)23-33(30)42)25-12-5-2-6-13-25;1-2-7-21(8-3-1)37-29-11-5-4-9-24(29)31-27-17-20-18-28-26(19-25(20)22(27)12-13-30(31)37)23-10-6-14-34-32(23)36-16-15-35-33(28)36;1-2-7-22(8-3-1)37-30-11-5-4-9-23(30)28-16-20-15-21-17-29-27(18-25(21)26(20)19-31(28)37)24-10-6-12-34-32(24)36-14-13-35-33(29)36/h2*1-23H;1-16,18-19H,17H2;1-14,16-19H,15H2.

What are the key properties of 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene?

26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene has a molecular weight of 2044.38 g/mol, XLogP of 33.87, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 26,31-diphenyl-4,7,9,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-4,7,9,27,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene is sourced from PubChem (CID 161372944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).