5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene

C75H66N6O2 — CID 176823156

About 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene

5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene (PubChem CID 176823156) has the molecular formula C75H66N6O2 and a molecular weight of 1083.39 g/mol. Its IUPAC name is 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene
• PubChem CID: 176823156
• Molecular Formula: C75H66N6O2
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.52
• IUPAC Name: 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene
• SMILES: Cc1cc2c(oc3cnc4c(c32)Cc2c-4cc(Oc3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3)cc2-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)n1
• InChI: InChI=1S/C75H66N6O2/c1-42(2)55-34-51(48-22-13-11-14-23-48)35-56(43(3)4)71(55)80-66-30-19-17-28-64(66)78-74(80)50-26-21-27-53(33-50)82-54-38-60-59(40-62-69-63-32-46(9)77-47(10)73(63)83-68(69)41-76-70(60)62)61(39-54)75-79-65-29-18-20-31-67(65)81(75)72-57(44(5)6)36-52(37-58(72)45(7)8)49-24-15-12-16-25-49/h11-39,41-45H,40H2,1-10H3
• InChIKey: NZEBPTYGKOFCAE-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 83.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene?

The IUPAC name of 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene (CID 176823156) is 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene.

What is the SMILES notation for 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene?

The canonical SMILES for 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene is Cc1cc2c(oc3cnc4c(c32)Cc2c-4cc(Oc3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3)cc2-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(C)n1.

What is the InChIKey of 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene?

The InChIKey is NZEBPTYGKOFCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66N6O2/c1-42(2)55-34-51(48-22-13-11-14-23-48)35-56(43(3)4)71(55)80-66-30-19-17-28-64(66)78-74(80)50-26-21-27-53(33-50)82-54-38-60-59(40-62-69-63-32-46(9)77-47(10)73(63)83-68(69)41-76-70(60)62)61(39-54)75-79-65-29-18-20-31-67(65)81(75)72-57(44(5)6)36-52(37-58(72)45(7)8)49-24-15-12-16-25-49/h11-39,41-45H,40H2,1-10H3.

What are the key properties of 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene?

5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene has a molecular weight of 1083.39 g/mol, XLogP of 20.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-6,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene is sourced from PubChem (CID 176823156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).