6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one

C26H22F2N2O — CID 59770045

About 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one

6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 59770045) has the molecular formula C26H22F2N2O and a molecular weight of 416.47 g/mol. Its IUPAC name is 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one
• PubChem CID: 59770045
• Molecular Formula: C26H22F2N2O
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.17
• IUPAC Name: 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one
• SMILES: CC(C)n1c(=O)[nH]c2cc(C=C3c4ccc(F)cc4CCc4cc(F)ccc43)ccc21
• InChI: InChI=1S/C26H22F2N2O/c1-15(2)30-25-10-3-16(12-24(25)29-26(30)31)11-23-21-8-6-19(27)13-17(21)4-5-18-14-20(28)7-9-22(18)23/h3,6-15H,4-5H2,1-2H3,(H,29,31)
• InChIKey: ZZAYJNCFCRZIKW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 37.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one?

The IUPAC name of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one (CID 59770045) is 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one.

What is the SMILES notation for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one?

The canonical SMILES for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2cc(C=C3c4ccc(F)cc4CCc4cc(F)ccc43)ccc21.

What is the InChIKey of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one?

The InChIKey is ZZAYJNCFCRZIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O/c1-15(2)30-25-10-3-16(12-24(25)29-26(30)31)11-23-21-8-6-19(27)13-17(21)4-5-18-14-20(28)7-9-22(18)23/h3,6-15H,4-5H2,1-2H3,(H,29,31).

What are the key properties of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one?

6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 416.47 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 59770045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).