1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene

C34H20F36 — CID 87149674

IUPAC1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene
SMILESFC(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccc2ccccc2c1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C34H20F36/c35-11(13(37)17(41)23(47)48)15(39)21(45)27(55,56)31(63,64)33(67,68)29(59,60)25(51,52)19(43)9-6-5-7-3-1-2-4-8(7)10(9)20(44)26(53,54)30(61,62)34(69,70)32(65,66)28(57,58)22(46)16(40)12(36)14(38)18(42)24(49)50/h1-6,11-24H
InChIKeyRBIRAKOEBPVIED-UHFFFAOYSA-N
MW1112.46 g/mol
LogP15.13
Rot. Bonds24

About 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene

1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene (PubChem CID 87149674) has the molecular formula C34H20F36 and a molecular weight of 1112.46 g/mol. Its IUPAC name is 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene.

Molecular Properties

Compound Name1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene
PubChem CID87149674
Molecular FormulaC34H20F36
Molecular Weight1112.46 g/mol
Exact Mass1112.10
IUPAC Name1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene
SMILESFC(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccc2ccccc2c1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C34H20F36/c35-11(13(37)17(41)23(47)48)15(39)21(45)27(55,56)31(63,64)33(67,68)29(59,60)25(51,52)19(43)9-6-5-7-3-1-2-4-8(7)10(9)20(44)26(53,54)30(61,62)34(69,70)32(65,66)28(57,58)22(46)16(40)12(36)14(38)18(42)24(49)50/h1-6,11-24H
InChIKeyRBIRAKOEBPVIED-UHFFFAOYSA-N
XLogP15.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.46
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene?
The IUPAC name of 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene (CID 87149674) is 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene.
What is the SMILES notation for 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene?
The canonical SMILES for 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene is FC(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccc2ccccc2c1C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene?
The InChIKey is RBIRAKOEBPVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F36/c35-11(13(37)17(41)23(47)48)15(39)21(45)27(55,56)31(63,64)33(67,68)29(59,60)25(51,52)19(43)9-6-5-7-3-1-2-4-8(7)10(9)20(44)26(53,54)30(61,62)34(69,70)32(65,66)28(57,58)22(46)16(40)12(36)14(38)18(42)24(49)50/h1-6,11-24H.
What are the key properties of 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene?
1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene has a molecular weight of 1112.46 g/mol, XLogP of 15.13, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1,2,2,3,3,4,4,5,5,6,6,7,8,9,10,11,12,12-octadecafluorododecyl)naphthalene is sourced from PubChem (CID 87149674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).