1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one

C23H17F13N2O — CID 15399276

IUPAC1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one
SMILESO=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F13N2O/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)16(39)8-2-1-3-9-17-37-14-10-12-6-4-5-7-13(12)11-15(14)38-17/h4-7,10-11H,1-3,8-9H2,(H,37,38)
InChIKeyPOKRZDJIXMSAAM-UHFFFAOYSA-N
MW584.38 g/mol
LogP8.13
Rot. Bonds11

About 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one

1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one (PubChem CID 15399276) has the molecular formula C23H17F13N2O and a molecular weight of 584.38 g/mol. Its IUPAC name is 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one.

Molecular Properties

Compound Name1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one
PubChem CID15399276
Molecular FormulaC23H17F13N2O
Molecular Weight584.38 g/mol
Exact Mass584.11
IUPAC Name1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one
SMILESO=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H17F13N2O/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)16(39)8-2-1-3-9-17-37-14-10-12-6-4-5-7-13(12)11-15(14)38-17/h4-7,10-11H,1-3,8-9H2,(H,37,38)
InChIKeyPOKRZDJIXMSAAM-UHFFFAOYSA-N
XLogP8.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one?
The IUPAC name of 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one (CID 15399276) is 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one.
What is the SMILES notation for 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one?
The canonical SMILES for 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one is O=C(CCCCCc1nc2cc3ccccc3cc2[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one?
The InChIKey is POKRZDJIXMSAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F13N2O/c24-18(25,19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36)16(39)8-2-1-3-9-17-37-14-10-12-6-4-5-7-13(12)11-15(14)38-17/h4-7,10-11H,1-3,8-9H2,(H,37,38).
What are the key properties of 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one?
1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one has a molecular weight of 584.38 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzo[f]benzimidazol-2-yl)-7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecan-6-one is sourced from PubChem (CID 15399276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).