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

C18F12 — CID 12588587

IUPAC1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene
SMILESFc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(F)c(F)c(F)c(F)c3c(F)c(F)c21
InChIInChI=1S/C18F12/c19-7-1-2(4-6(11(7)23)14(26)18(30)16(28)10(4)22)8(20)12(24)5-3(1)9(21)15(27)17(29)13(5)25
InChIKeyUURAQSZOFJOATA-UHFFFAOYSA-N
MW444.17 g/mol
LogP6.82
Rot. Bonds

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

1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene (PubChem CID 12588587) has the molecular formula C18F12 and a molecular weight of 444.17 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene
PubChem CID12588587
Molecular FormulaC18F12
Molecular Weight444.17 g/mol
Exact Mass443.98
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene
SMILESFc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(F)c(F)c(F)c(F)c3c(F)c(F)c21
InChIInChI=1S/C18F12/c19-7-1-2(4-6(11(7)23)14(26)18(30)16(28)10(4)22)8(20)12(24)5-3(1)9(21)15(27)17(29)13(5)25
InChIKeyUURAQSZOFJOATA-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.17
LogP ≤ 56.82
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene (CID 12588587) is 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene is Fc1c(F)c(F)c2c(c1F)c(F)c(F)c1c3c(F)c(F)c(F)c(F)c3c(F)c(F)c21.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene?
The InChIKey is UURAQSZOFJOATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F12/c19-7-1-2(4-6(11(7)23)14(26)18(30)16(28)10(4)22)8(20)12(24)5-3(1)9(21)15(27)17(29)13(5)25.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene?
1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene has a molecular weight of 444.17 g/mol, XLogP of 6.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,12-dodecafluorochrysene is sourced from PubChem (CID 12588587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).