9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C120H70N18 — CID 159249031

About 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 159249031) has the molecular formula C120H70N18 and a molecular weight of 1764.01 g/mol. Its IUPAC name is 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• PubChem CID: 159249031
• Molecular Formula: C120H70N18
• Molecular Weight: 1764.01 g/mol
• Exact Mass: 1762.60
• IUPAC Name: 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.c1ccc(-n2c(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C64H38N8.C56H32N10/c1-3-13-43(14-4-1)71-51-19-9-7-17-49(51)67-63(71)39-23-29-45(30-24-39)69-53-21-11-35-65-61(53)59-47-33-28-42-38-56-60(48-34-27-41(37-55(59)69)57(47)58(42)48)62-54(22-12-36-66-62)70(56)46-31-25-40(26-32-46)64-68-50-18-8-10-20-52(50)72(64)44-15-5-2-6-16-44;1-5-15-33(16-6-1)51-59-52(34-17-7-2-8-18-34)62-55(61-51)65-41-23-13-29-57-49(41)47-39-27-26-38-32-44-48(40-28-25-37(31-43(47)65)45(39)46(38)40)50-42(24-14-30-58-50)66(44)56-63-53(35-19-9-3-10-20-35)60-54(64-56)36-21-11-4-12-22-36/h1-38H;1-32H
• InChIKey: KVAZLGYONGXJLL-UHFFFAOYSA-N
• XLogP: 28.19
• TPSA: 184.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.01
LogP ≤ 5	28.19
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 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The IUPAC name of 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 159249031) is 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

What is the SMILES notation for 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The canonical SMILES for 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccnc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3ncccc3n7-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.c1ccc(-n2c(-c3ccc(-n4c5cccnc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4ncccc4n8-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The InChIKey is KVAZLGYONGXJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N8.C56H32N10/c1-3-13-43(14-4-1)71-51-19-9-7-17-49(51)67-63(71)39-23-29-45(30-24-39)69-53-21-11-35-65-61(53)59-47-33-28-42-38-56-60(48-34-27-41(37-55(59)69)57(47)58(42)48)62-54(22-12-36-66-62)70(56)46-31-25-40(26-32-46)64-68-50-18-8-10-20-52(50)72(64)44-15-5-2-6-16-44;1-5-15-33(16-6-1)51-59-52(34-17-7-2-8-18-34)62-55(61-51)65-41-23-13-29-57-49(41)47-39-27-26-38-32-44-48(40-28-25-37(31-43(47)65)45(39)46(38)40)50-42(24-14-30-58-50)66(44)56-63-53(35-19-9-3-10-20-35)60-54(64-56)36-21-11-4-12-22-36/h1-38H;1-32H.

What are the key properties of 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 1764.01 g/mol, XLogP of 28.19, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 159249031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).