4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile

C32H30F17NO — CID 91941229

IUPAC4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H30F17NO/c33-25(34,26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49)18-8-6-4-2-1-3-5-7-9-19-51-24-16-14-23(15-17-24)22-12-10-21(20-50)11-13-22/h10-17H,1-9,18-19H2
InChIKeyLQBBBOUZXWMQFY-UHFFFAOYSA-N
MW767.56 g/mol
LogP12.51
Rot. Bonds20

About 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile

4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile (PubChem CID 91941229) has the molecular formula C32H30F17NO and a molecular weight of 767.56 g/mol. Its IUPAC name is 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile
PubChem CID91941229
Molecular FormulaC32H30F17NO
Molecular Weight767.56 g/mol
Exact Mass767.21
IUPAC Name4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H30F17NO/c33-25(34,26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49)18-8-6-4-2-1-3-5-7-9-19-51-24-16-14-23(15-17-24)22-12-10-21(20-50)11-13-22/h10-17H,1-9,18-19H2
InChIKeyLQBBBOUZXWMQFY-UHFFFAOYSA-N
XLogP12.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.56
LogP ≤ 512.51
H-Bond Donors ≤ 50
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 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile (CID 91941229) is 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile?
The InChIKey is LQBBBOUZXWMQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F17NO/c33-25(34,26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)31(45,46)32(47,48)49)18-8-6-4-2-1-3-5-7-9-19-51-24-16-14-23(15-17-24)22-12-10-21(20-50)11-13-22/h10-17H,1-9,18-19H2.
What are the key properties of 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile?
4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile has a molecular weight of 767.56 g/mol, XLogP of 12.51, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)phenyl]benzonitrile is sourced from PubChem (CID 91941229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).