5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene

C74H64N6O3 — CID 176823811

About 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene

5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene (PubChem CID 176823811) has the molecular formula C74H64N6O3 and a molecular weight of 1085.36 g/mol. Its IUPAC name is 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene
• PubChem CID: 176823811
• Molecular Formula: C74H64N6O3
• Molecular Weight: 1085.36 g/mol
• Exact Mass: 1084.50
• IUPAC Name: 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc2oc3c(C)nc4oc5c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)cc(Oc6cccc(-c7nc8ccccc8n7-c7c(C(C)C)cc(-c8ccccc8)cc7C(C)C)c6)cc5c4c3c2n1
• InChI: InChI=1S/C74H64N6O3/c1-41(2)54-35-50(47-22-13-11-14-23-47)36-55(42(3)4)68(54)79-62-30-19-17-28-60(62)77-72(79)49-26-21-27-52(34-49)81-53-39-58-65-66-67-64(33-32-45(9)75-67)82-70(66)46(10)76-74(65)83-71(58)59(40-53)73-78-61-29-18-20-31-63(61)80(73)69-56(43(5)6)37-51(38-57(69)44(7)8)48-24-15-12-16-25-48/h11-44H,1-10H3
• InChIKey: KEZAHPRCGGWACK-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 96.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.36
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene?

The IUPAC name of 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene (CID 176823811) is 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene is Cc1ccc2oc3c(C)nc4oc5c(-c6nc7ccccc7n6-c6c(C(C)C)cc(-c7ccccc7)cc6C(C)C)cc(Oc6cccc(-c7nc8ccccc8n7-c7c(C(C)C)cc(-c8ccccc8)cc7C(C)C)c6)cc5c4c3c2n1.

What is the InChIKey of 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene?

The InChIKey is KEZAHPRCGGWACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H64N6O3/c1-41(2)54-35-50(47-22-13-11-14-23-47)36-55(42(3)4)68(54)79-62-30-19-17-28-60(62)77-72(79)49-26-21-27-52(34-49)81-53-39-58-65-66-67-64(33-32-45(9)75-67)82-70(66)46(10)76-74(65)83-71(58)59(40-53)73-78-61-29-18-20-31-63(61)80(73)69-56(43(5)6)37-51(38-57(69)44(7)8)48-24-15-12-16-25-48/h11-44H,1-10H3.

What are the key properties of 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene?

5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene has a molecular weight of 1085.36 g/mol, XLogP of 20.52, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dimethyl-16-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-18-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9,14-dioxa-4,12-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176823811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).