12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene

C76H65N5O2 — CID 176823527

About 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene

12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene (PubChem CID 176823527) has the molecular formula C76H65N5O2 and a molecular weight of 1080.39 g/mol. Its IUPAC name is 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
• PubChem CID: 176823527
• Molecular Formula: C76H65N5O2
• Molecular Weight: 1080.39 g/mol
• Exact Mass: 1079.51
• IUPAC Name: 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
• SMILES: Cc1nc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc3c2c2ccc3ccccc3c12
• InChI: InChI=1S/C76H65N5O2/c1-44(2)59-38-53(49-23-12-10-13-24-49)39-60(45(3)4)71(59)80-67-33-20-18-31-65(67)78-74(80)52-28-22-29-55(37-52)82-56-42-63-70-58-36-35-51-27-16-17-30-57(51)69(58)48(9)77-76(70)83-73(63)64(43-56)75-79-66-32-19-21-34-68(66)81(75)72-61(46(5)6)40-54(41-62(72)47(7)8)50-25-14-11-15-26-50/h10-47H,1-9H3
• InChIKey: OPDRZVOSRRFARN-UHFFFAOYSA-N
• XLogP: 21.23
• TPSA: 70.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.39
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The IUPAC name of 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene (CID 176823527) is 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene.

What is the SMILES notation for 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The canonical SMILES for 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene is Cc1nc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc(Oc4cccc(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4)cc3c2c2ccc3ccccc3c12.

What is the InChIKey of 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The InChIKey is OPDRZVOSRRFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H65N5O2/c1-44(2)59-38-53(49-23-12-10-13-24-49)39-60(45(3)4)71(59)80-67-33-20-18-31-65(67)78-74(80)52-28-22-29-55(37-52)82-56-42-63-70-58-36-35-51-27-16-17-30-57(51)69(58)48(9)77-76(70)83-73(63)64(43-56)75-79-66-32-19-21-34-68(66)81(75)72-61(46(5)6)40-54(41-62(72)47(7)8)50-25-14-11-15-26-50/h10-47H,1-9H3.

What are the key properties of 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene has a molecular weight of 1080.39 g/mol, XLogP of 21.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenoxy]-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene is sourced from PubChem (CID 176823527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).