1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene

C28H5F13 — CID 121333824

IUPAC1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
SMILESFc1c(F)c(F)c2c(F)c3c(c(F)c(F)c4c(F)c5c(F)c(F)c(F)c(-c6ccccc6)c5c(F)c43)c(F)c2c1F
InChIInChI=1S/C28H5F13/c29-16-8-7(6-4-2-1-3-5-6)20(33)26(39)23(36)11(8)18(31)12-9(16)10-13(22(35)21(12)34)19(32)15-14(17(10)30)24(37)27(40)28(41)25(15)38/h1-5H
InChIKeyNFPCKDNMDMIMPX-UHFFFAOYSA-N
MW588.32 g/mol
LogP9.77
Rot. Bonds1

About 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene

1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene (PubChem CID 121333824) has the molecular formula C28H5F13 and a molecular weight of 588.32 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
PubChem CID121333824
Molecular FormulaC28H5F13
Molecular Weight588.32 g/mol
Exact Mass588.02
IUPAC Name1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene
SMILESFc1c(F)c(F)c2c(F)c3c(c(F)c(F)c4c(F)c5c(F)c(F)c(F)c(-c6ccccc6)c5c(F)c43)c(F)c2c1F
InChIInChI=1S/C28H5F13/c29-16-8-7(6-4-2-1-3-5-6)20(33)26(39)23(36)11(8)18(31)12-9(16)10-13(22(35)21(12)34)19(32)15-14(17(10)30)24(37)27(40)28(41)25(15)38/h1-5H
InChIKeyNFPCKDNMDMIMPX-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.32
LogP ≤ 59.77
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_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 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene (CID 121333824) is 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene is Fc1c(F)c(F)c2c(F)c3c(c(F)c(F)c4c(F)c5c(F)c(F)c(F)c(-c6ccccc6)c5c(F)c43)c(F)c2c1F.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene?
The InChIKey is NFPCKDNMDMIMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H5F13/c29-16-8-7(6-4-2-1-3-5-6)20(33)26(39)23(36)11(8)18(31)12-9(16)10-13(22(35)21(12)34)19(32)15-14(17(10)30)24(37)27(40)28(41)25(15)38/h1-5H.
What are the key properties of 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene?
1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene has a molecular weight of 588.32 g/mol, XLogP of 9.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10,11,13,14-tridecafluoro-12-phenylpentaphene is sourced from PubChem (CID 121333824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).