7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C46H38N2O — CID 176817261

About 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176817261) has the molecular formula C46H38N2O and a molecular weight of 634.82 g/mol. Its IUPAC name is 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 176817261
• Molecular Formula: C46H38N2O
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.30
• IUPAC Name: 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: Cc1cccc2nc(-c3cccc4ccc5cc6c(cc5c34)oc3ccccc36)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12
• InChI: InChI=1S/C46H38N2O/c1-27(2)36-24-33(30-14-7-6-8-15-30)25-37(28(3)4)45(36)48-44-29(5)13-11-19-40(44)47-46(48)35-18-12-16-31-21-22-32-23-39-34-17-9-10-20-41(34)49-42(39)26-38(32)43(31)35/h6-28H,1-5H3
• InChIKey: ZGPZMDNYOMDHAT-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176817261) is 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is Cc1cccc2nc(-c3cccc4ccc5cc6c(cc5c34)oc3ccccc36)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.

What is the InChIKey of 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is ZGPZMDNYOMDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O/c1-27(2)36-24-33(30-14-7-6-8-15-30)25-37(28(3)4)45(36)48-44-29(5)13-11-19-40(44)47-46(48)35-18-12-16-31-21-22-32-23-39-34-17-9-10-20-41(34)49-42(39)26-38(32)43(31)35/h6-28H,1-5H3.

What are the key properties of 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 634.82 g/mol, XLogP of 13.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176817261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).