1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

C53H48N2O — CID 176865604

About 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole

1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (PubChem CID 176865604) has the molecular formula C53H48N2O and a molecular weight of 728.98 g/mol. Its IUPAC name is 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• PubChem CID: 176865604
• Molecular Formula: C53H48N2O
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.38
• IUPAC Name: 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
• SMILES: CC1(C)CC(C)(C)c2c(-n3c(-c4cccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4ccccc43)c3c(c(-c4ccccc4)c21)C(C)(C)CC3(C)C
• InChI: InChI=1S/C53H48N2O/c1-50(2)29-52(5,6)45-43(50)42(32-18-10-9-11-19-32)44-46(53(7,8)30-51(44,3)4)47(45)55-40-24-15-14-23-39(40)54-49(55)36-22-16-21-35-38-27-33-26-25-31-17-12-13-20-34(31)37(33)28-41(38)56-48(35)36/h9-28H,29-30H2,1-8H3
• InChIKey: AUTCCHJISRPOFD-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	14.48
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 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The IUPAC name of 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole (CID 176865604) is 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole.

What is the SMILES notation for 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The canonical SMILES for 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is CC1(C)CC(C)(C)c2c(-n3c(-c4cccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4ccccc43)c3c(c(-c4ccccc4)c21)C(C)(C)CC3(C)C.

What is the InChIKey of 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

The InChIKey is AUTCCHJISRPOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N2O/c1-50(2)29-52(5,6)45-43(50)42(32-18-10-9-11-19-32)44-46(53(7,8)30-51(44,3)4)47(45)55-40-24-15-14-23-39(40)54-49(55)36-22-16-21-35-38-27-33-26-25-31-17-12-13-20-34(31)37(33)28-41(38)56-48(35)36/h9-28H,29-30H2,1-8H3.

What are the key properties of 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole?

1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole has a molecular weight of 728.98 g/mol, XLogP of 14.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1,3,3,5,5,7,7-octamethyl-8-phenyl-2,6-dihydro-s-indacen-4-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole is sourced from PubChem (CID 176865604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).