1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene

C20ClF21 — CID 22623376

IUPAC1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene
SMILESFc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(Cl)c(F)c(F)c(F)c3c(C(F)(F)C(F)(F)C(F)(F)F)c2c1F
InChIInChI=1S/C20ClF21/c21-7-1-2(8(22)12(26)11(7)25)6(16(31,32)18(35,36)20(40,41)42)4-3(9(23)13(27)14(28)10(4)24)5(1)15(29,30)17(33,34)19(37,38)39
InChIKeyNGVGEUTYSRZNTC-UHFFFAOYSA-N
MW674.63 g/mol
LogP10.20
Rot. Bonds4

About 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene

1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene (PubChem CID 22623376) has the molecular formula C20ClF21 and a molecular weight of 674.63 g/mol. Its IUPAC name is 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene.

Molecular Properties

Compound Name1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene
PubChem CID22623376
Molecular FormulaC20ClF21
Molecular Weight674.63 g/mol
Exact Mass673.94
IUPAC Name1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene
SMILESFc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(Cl)c(F)c(F)c(F)c3c(C(F)(F)C(F)(F)C(F)(F)F)c2c1F
InChIInChI=1S/C20ClF21/c21-7-1-2(8(22)12(26)11(7)25)6(16(31,32)18(35,36)20(40,41)42)4-3(9(23)13(27)14(28)10(4)24)5(1)15(29,30)17(33,34)19(37,38)39
InChIKeyNGVGEUTYSRZNTC-UHFFFAOYSA-N
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 510.20
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene?
The IUPAC name of 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene (CID 22623376) is 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene.
What is the SMILES notation for 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene?
The canonical SMILES for 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene is Fc1c(F)c(F)c2c(C(F)(F)C(F)(F)C(F)(F)F)c3c(Cl)c(F)c(F)c(F)c3c(C(F)(F)C(F)(F)C(F)(F)F)c2c1F.
What is the InChIKey of 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene?
The InChIKey is NGVGEUTYSRZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20ClF21/c21-7-1-2(8(22)12(26)11(7)25)6(16(31,32)18(35,36)20(40,41)42)4-3(9(23)13(27)14(28)10(4)24)5(1)15(29,30)17(33,34)19(37,38)39.
What are the key properties of 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene?
1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene has a molecular weight of 674.63 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,4,5,6,7,8-heptafluoro-9,10-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene is sourced from PubChem (CID 22623376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).