5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C108H61N15S — CID 135212610

About 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 135212610) has the molecular formula C108H61N15S and a molecular weight of 1600.85 g/mol. Its IUPAC name is 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 135212610
• Molecular Formula: C108H61N15S
• Molecular Weight: 1600.85 g/mol
• Exact Mass: 1599.50
• IUPAC Name: 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)c3nc5c6ccccc6c6ccccc6n5c3n4-c3cc(-c4ccccc4)c4ncccc4n3)ccc2-c2nc(-n3c4ccc(-c5ccc6c(c5)Sc5cccc7nc(-n8c9ccccc9c9nc%10c%11ccccc%11c%11ccccc%11n%10c98)nc-6c57)cc4c4nc5c6ccccc6c6ccccc6n5c43)nc3cccc1c23
• InChI: InChI=1S/C108H61N15S/c1-108(2)78-35-20-36-80-92(78)95(72-48-44-61(55-79(72)108)59-46-50-87-76(53-59)98-103(119-83-39-16-12-28-66(83)63-25-7-10-32-70(63)101(119)114-98)118(87)91-57-75(58-23-4-3-5-24-58)94-82(110-91)38-22-52-109-94)116-106(111-80)123-88-51-47-60(54-77(88)99-105(123)121-85-41-18-14-30-68(85)65-27-8-11-33-71(65)102(121)115-99)62-45-49-74-90(56-62)124-89-43-21-37-81-93(89)96(74)117-107(112-81)122-86-42-19-15-34-73(86)97-104(122)120-84-40-17-13-29-67(84)64-26-6-9-31-69(64)100(120)113-97/h3-57H,1-2H3
• InChIKey: DMMZRJAKAYGASV-UHFFFAOYSA-N
• XLogP: 26.11
• TPSA: 144.03 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.85
LogP ≤ 5	26.11
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 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 135212610) is 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is CC1(C)c2cc(-c3ccc4c(c3)c3nc5c6ccccc6c6ccccc6n5c3n4-c3cc(-c4ccccc4)c4ncccc4n3)ccc2-c2nc(-n3c4ccc(-c5ccc6c(c5)Sc5cccc7nc(-n8c9ccccc9c9nc%10c%11ccccc%11c%11ccccc%11n%10c98)nc-6c57)cc4c4nc5c6ccccc6c6ccccc6n5c43)nc3cccc1c23.

What is the InChIKey of 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is DMMZRJAKAYGASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H61N15S/c1-108(2)78-35-20-36-80-92(78)95(72-48-44-61(55-79(72)108)59-46-50-87-76(53-59)98-103(119-83-39-16-12-28-66(83)63-25-7-10-32-70(63)101(119)114-98)118(87)91-57-75(58-23-4-3-5-24-58)94-82(110-91)38-22-52-109-94)116-106(111-80)123-88-51-47-60(54-77(88)99-105(123)121-85-41-18-14-30-68(85)65-27-8-11-33-71(65)102(121)115-99)62-45-49-74-90(56-62)124-89-43-21-37-81-93(89)96(74)117-107(112-81)122-86-42-19-15-34-73(86)97-104(122)120-84-40-17-13-29-67(84)64-26-6-9-31-69(64)100(120)113-97/h3-57H,1-2H3.

What are the key properties of 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 1600.85 g/mol, XLogP of 26.11, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-[7,7-dimethyl-9-[16-(4-phenyl-1,5-naphthyridin-2-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]benzo[e]perimidin-2-yl]-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-15-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 135212610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).