1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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

C53H51FN2O — CID 176817407

About 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 176817407) has the molecular formula C53H51FN2O and a molecular weight of 751.00 g/mol. Its IUPAC name is 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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: 176817407
• Molecular Formula: C53H51FN2O
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.40
• IUPAC Name: 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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: CC(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2cccc(F)c21
• InChI: InChI=1S/C53H51FN2O/c1-30(2)41-26-35(34-23-36(52(5,6)7)28-37(24-34)53(8,9)10)27-42(31(3)4)48(41)56-49-45(54)19-14-20-46(49)55-51(56)40-18-13-17-39-44-25-33-22-21-32-15-11-12-16-38(32)43(33)29-47(44)57-50(39)40/h11-31H,1-10H3
• InChIKey: XRXVIQCIDPEURA-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.00
LogP ≤ 5	15.55
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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 176817407) is 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 CC(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2cccc(F)c21.

What is the InChIKey of 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 XRXVIQCIDPEURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51FN2O/c1-30(2)41-26-35(34-23-36(52(5,6)7)28-37(24-34)53(8,9)10)27-42(31(3)4)48(41)56-49-45(54)19-14-20-46(49)55-51(56)40-18-13-17-39-44-25-33-22-21-32-15-11-12-16-38(32)43(33)29-47(44)57-50(39)40/h11-31H,1-10H3.

What are the key properties of 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 751.00 g/mol, XLogP of 15.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-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 176817407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).