5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole

C87H60N4 — CID 139435506

About 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole

5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole (PubChem CID 139435506) has the molecular formula C87H60N4 and a molecular weight of 1161.47 g/mol. Its IUPAC name is 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole
• PubChem CID: 139435506
• Molecular Formula: C87H60N4
• Molecular Weight: 1161.47 g/mol
• Exact Mass: 1160.48
• IUPAC Name: 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole
• SMILES: Cn1c(-c2cccc(-c3ccc4c(c3)c3c(c5ccccc54)-c4cc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)c5ccccc5c4C3(C)C)c2)nc2cc(-c3cc4c(c5ccccc35)C(C)(C)c3c-4c4ccccc4c4ccccc34)ccc21
• InChI: InChI=1S/C87H60N4/c1-86(2)80-66-36-19-15-32-61(66)69(49-72(80)78-64-34-17-12-29-58(64)60-31-14-21-38-68(60)82(78)86)54-40-43-76-74(47-54)88-84(90(76)5)56-26-22-25-52(45-56)53-39-42-63-59-30-13-18-35-65(59)79-73-50-70(62-33-16-20-37-67(62)81(73)87(3,4)83(79)71(63)46-53)55-41-44-77-75(48-55)89-85(51-23-8-6-9-24-51)91(77)57-27-10-7-11-28-57/h6-50H,1-5H3
• InChIKey: GAROAYWLSLFXMA-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.47
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole?

The IUPAC name of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole (CID 139435506) is 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole.

What is the SMILES notation for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole?

The canonical SMILES for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole is Cn1c(-c2cccc(-c3ccc4c(c3)c3c(c5ccccc54)-c4cc(-c5ccc6c(c5)nc(-c5ccccc5)n6-c5ccccc5)c5ccccc5c4C3(C)C)c2)nc2cc(-c3cc4c(c5ccccc35)C(C)(C)c3c-4c4ccccc4c4ccccc34)ccc21.

What is the InChIKey of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole?

The InChIKey is GAROAYWLSLFXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H60N4/c1-86(2)80-66-36-19-15-32-61(66)69(49-72(80)78-64-34-17-12-29-58(64)60-31-14-21-38-68(60)82(78)86)54-40-43-76-74(47-54)88-84(90(76)5)56-26-22-25-52(45-56)53-39-42-63-59-30-13-18-35-65(59)79-73-50-70(62-33-16-20-37-67(62)81(73)87(3,4)83(79)71(63)46-53)55-41-44-77-75(48-55)89-85(51-23-8-6-9-24-51)91(77)57-27-10-7-11-28-57/h6-50H,1-5H3.

What are the key properties of 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole?

5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole has a molecular weight of 1161.47 g/mol, XLogP of 22.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)-2-[3-[17-(1,2-diphenylbenzimidazol-5-yl)-25,25-dimethyl-4-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 139435506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).