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

C23H3F13 — CID 59188452

IUPAC1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene
SMILESCc1c(F)c(F)c2c(F)c3c(F)c4c(F)c5c(F)c(F)c(F)c(F)c5c(F)c4c(F)c3c(F)c2c1F
InChIInChI=1S/C23H3F13/c1-2-11(24)3-8(19(32)12(2)25)16(29)5-4(13(3)26)14(27)6-7(15(5)28)18(31)10-9(17(6)30)20(33)22(35)23(36)21(10)34/h1H3
InChIKeyQNLVYUYXSXPHIY-UHFFFAOYSA-N
MW526.25 g/mol
LogP8.42
Rot. Bonds

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

1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene (PubChem CID 59188452) has the molecular formula C23H3F13 and a molecular weight of 526.25 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene
PubChem CID59188452
Molecular FormulaC23H3F13
Molecular Weight526.25 g/mol
Exact Mass526.00
IUPAC Name1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene
SMILESCc1c(F)c(F)c2c(F)c3c(F)c4c(F)c5c(F)c(F)c(F)c(F)c5c(F)c4c(F)c3c(F)c2c1F
InChIInChI=1S/C23H3F13/c1-2-11(24)3-8(19(32)12(2)25)16(29)5-4(13(3)26)14(27)6-7(15(5)28)18(31)10-9(17(6)30)20(33)22(35)23(36)21(10)34/h1H3
InChIKeyQNLVYUYXSXPHIY-UHFFFAOYSA-N
XLogP8.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.25
LogP ≤ 58.42
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'}

Analyze 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene?
The IUPAC name of 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene (CID 59188452) is 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene is Cc1c(F)c(F)c2c(F)c3c(F)c4c(F)c5c(F)c(F)c(F)c(F)c5c(F)c4c(F)c3c(F)c2c1F.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene?
The InChIKey is QNLVYUYXSXPHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H3F13/c1-2-11(24)3-8(19(32)12(2)25)16(29)5-4(13(3)26)14(27)6-7(15(5)28)18(31)10-9(17(6)30)20(33)22(35)23(36)21(10)34/h1H3.
What are the key properties of 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene?
1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene has a molecular weight of 526.25 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,11,12,13,14-tridecafluoro-10-methylpentacene is sourced from PubChem (CID 59188452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).