1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene

C18F16 — CID 12588586

IUPAC1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene
SMILESFc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(c(F)c(F)c12)C(F)(F)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C18F16/c19-7-1-2-4(11(23)14(26)13(25)8(2)20)10(22)9(21)3(1)5-6(12(7)24)16(29,30)18(33,34)17(31,32)15(5,27)28
InChIKeyXFHDRLCGFJQALH-UHFFFAOYSA-N
MW520.17 g/mol
LogP7.57
Rot. Bonds

About 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene

1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene (PubChem CID 12588586) has the molecular formula C18F16 and a molecular weight of 520.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene
PubChem CID12588586
Molecular FormulaC18F16
Molecular Weight520.17 g/mol
Exact Mass519.97
IUPAC Name1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene
SMILESFc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(c(F)c(F)c12)C(F)(F)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C18F16/c19-7-1-2-4(11(23)14(26)13(25)8(2)20)10(22)9(21)3(1)5-6(12(7)24)16(29,30)18(33,34)17(31,32)15(5,27)28
InChIKeyXFHDRLCGFJQALH-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.17
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene?
The IUPAC name of 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene (CID 12588586) is 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene is Fc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(c(F)c(F)c12)C(F)(F)C(F)(F)C(F)(F)C3(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene?
The InChIKey is XFHDRLCGFJQALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F16/c19-7-1-2-4(11(23)14(26)13(25)8(2)20)10(22)9(21)3(1)5-6(12(7)24)16(29,30)18(33,34)17(31,32)15(5,27)28.
What are the key properties of 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene?
1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene has a molecular weight of 520.17 g/mol, XLogP of 7.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,6,7,8,9,10,11,12-hexadecafluorochrysene is sourced from PubChem (CID 12588586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).