tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate

C54H18BF15O3 — CID 22348485

IUPACtris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate
SMILESFc1c(F)c(OB(Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)c2c(c1F)c(F)c(F)c1cc3ccccc3cc12
InChIInChI=1S/C54H18BF15O3/c56-37-28-16-22-10-4-1-7-19(22)13-25(28)31-34(40(37)59)43(62)46(65)49(68)52(31)71-55(72-53-32-26-14-20-8-2-5-11-23(20)17-29(26)38(57)41(60)35(32)44(63)47(66)50(53)69)73-54-33-27-15-21-9-3-6-12-24(21)18-30(27)39(58)42(61)36(33)45(64)48(67)51(54)70/h1-18H
InChIKeyYJOSHSROWMDOGX-UHFFFAOYSA-N
MW1010.52 g/mol
LogP16.67
Rot. Bonds6

About tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate

tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate (PubChem CID 22348485) has the molecular formula C54H18BF15O3 and a molecular weight of 1010.52 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate
PubChem CID22348485
Molecular FormulaC54H18BF15O3
Molecular Weight1010.52 g/mol
Exact Mass1010.11
IUPAC Nametris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate
SMILESFc1c(F)c(OB(Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)c2c(c1F)c(F)c(F)c1cc3ccccc3cc12
InChIInChI=1S/C54H18BF15O3/c56-37-28-16-22-10-4-1-7-19(22)13-25(28)31-34(40(37)59)43(62)46(65)49(68)52(31)71-55(72-53-32-26-14-20-8-2-5-11-23(20)17-29(26)38(57)41(60)35(32)44(63)47(66)50(53)69)73-54-33-27-15-21-9-3-6-12-24(21)18-30(27)39(58)42(61)36(33)45(64)48(67)51(54)70/h1-18H
InChIKeyYJOSHSROWMDOGX-UHFFFAOYSA-N
XLogP16.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.52
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate 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 tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate?
The IUPAC name of tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate (CID 22348485) is tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate?
The canonical SMILES for tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate is Fc1c(F)c(OB(Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)Oc2c(F)c(F)c(F)c3c(F)c(F)c4cc5ccccc5cc4c23)c2c(c1F)c(F)c(F)c1cc3ccccc3cc12.
What is the InChIKey of tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate?
The InChIKey is YJOSHSROWMDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H18BF15O3/c56-37-28-16-22-10-4-1-7-19(22)13-25(28)31-34(40(37)59)43(62)46(65)49(68)52(31)71-55(72-53-32-26-14-20-8-2-5-11-23(20)17-29(26)38(57)41(60)35(32)44(63)47(66)50(53)69)73-54-33-27-15-21-9-3-6-12-24(21)18-30(27)39(58)42(61)36(33)45(64)48(67)51(54)70/h1-18H.
What are the key properties of tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate?
tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate has a molecular weight of 1010.52 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorobenzo[a]anthracen-1-yl) borate is sourced from PubChem (CID 22348485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).