9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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

C₁₁₄H₆₆N₁₄S₂ — CID 157073478

About 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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 157073478) has the molecular formula C₁₁₄H₆₆N₁₄S₂ and a molecular weight of 1696.01 g/mol. Its IUPAC name is 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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: 157073478
• Molecular Formula: C₁₁₄H₆₆N₁₄S₂
• Molecular Weight: 1696.01 g/mol
• Exact Mass: 1694.50
• IUPAC Name: 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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(-c2cc(-c3ccc(-n4c5ccncc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4cnccc4n8-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)cs2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccncc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3cnccc3n7-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1
• InChI: InChI=1S/C58H34N4S2.C56H32N10/c1-3-7-36(8-4-1)52-23-24-53(64-52)38-13-19-43(20-14-38)62-49-26-28-60-33-47(49)58-45-22-15-39-29-50-57(44-21-16-40(30-51(58)62)56(45)55(39)44)46-32-59-27-25-48(46)61(50)42-17-11-35(12-18-42)41-31-54(63-34-41)37-9-5-2-6-10-37;1-5-13-33(14-6-1)51-59-52(34-15-7-2-8-16-34)62-55(61-51)65-43-25-27-57-31-41(43)49-39-23-22-38-30-46-50(40-24-21-37(29-45(49)65)47(39)48(38)40)42-32-58-28-26-44(42)66(46)56-63-53(35-17-9-3-10-18-35)60-54(64-56)36-19-11-4-12-20-36/h1-34H;1-32H
• InChIKey: ACRVEKROFSXKCS-UHFFFAOYSA-N
• XLogP: 28.97
• TPSA: 148.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.01
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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 157073478) is 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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(-c2cc(-c3ccc(-n4c5ccncc5c5c6ccc7cc8c(c9ccc(cc54)c6c79)c4cnccc4n8-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc3)cs2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccncc4c4c5ccc6cc7c(c8ccc(cc43)c5c68)c3cnccc3n7-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.

What is the InChIKey of 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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 ACRVEKROFSXKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2.C56H32N10/c1-3-7-36(8-4-1)52-23-24-53(64-52)38-13-19-43(20-14-38)62-49-26-28-60-33-47(49)58-45-22-15-39-29-50-57(44-21-16-40(30-51(58)62)56(45)55(39)44)46-32-59-27-25-48(46)61(50)42-17-11-35(12-18-42)41-31-54(63-34-41)37-9-5-2-6-10-37;1-5-13-33(14-6-1)51-59-52(34-15-7-2-8-16-34)62-55(61-51)65-43-25-27-57-31-41(43)49-39-23-22-38-30-46-50(40-24-21-37(29-45(49)65)47(39)48(38)40)42-32-58-28-26-44(42)66(46)56-63-53(35-17-9-3-10-18-35)60-54(64-56)36-19-11-4-12-20-36/h1-34H;1-32H.

What are the key properties of 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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 1696.01 g/mol, XLogP of 28.97, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-5,9,19,23-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-[4-(5-phenylthiophen-2-yl)phenyl]-23-[4-(5-phenylthiophen-3-yl)phenyl]-5,9,19,23-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 157073478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157073478 — identifiers, structure, computed properties (public domain)

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