aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)

C99H21AlF102O6 — CID 75123757

IUPACaluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)
SMILESO=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.[Al+3]
InChIInChI=1S/3C33H8F34O2.Al/c3*34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)11-6-5-10-12(7-13(68)16-15(10)14(11)8-3-1-2-4-9(8)17(16)69)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67;/h3*1-7,68H;/q;;;+3/p-3
InChIKeyHILMYRVMUVWGOO-UHFFFAOYSA-K
MW3271.03 g/mol
LogP41.79
Rot. Bonds42

About aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)

aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) (PubChem CID 75123757) has the molecular formula C99H21AlF102O6 and a molecular weight of 3271.03 g/mol. Its IUPAC name is aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate).

Molecular Properties

Compound Namealuminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)
PubChem CID75123757
Molecular FormulaC99H21AlF102O6
Molecular Weight3271.03 g/mol
Exact Mass3269.95
IUPAC Namealuminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)
SMILESO=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.[Al+3]
InChIInChI=1S/3C33H8F34O2.Al/c3*34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)11-6-5-10-12(7-13(68)16-15(10)14(11)8-3-1-2-4-9(8)17(16)69)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67;/h3*1-7,68H;/q;;;+3/p-3
InChIKeyHILMYRVMUVWGOO-UHFFFAOYSA-K
XLogP41.79
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms208
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003271.03
LogP ≤ 541.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)?
The IUPAC name of aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) (CID 75123757) is aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate).
What is the SMILES notation for aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)?
The canonical SMILES for aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) is O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.O=C1c2ccccc2-c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc([O-])c1c23.[Al+3].
What is the InChIKey of aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)?
The InChIKey is HILMYRVMUVWGOO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C33H8F34O2.Al/c3*34-18(35,20(38,39)22(42,43)24(46,47)26(50,51)28(54,55)30(58,59)32(62,63)64)11-6-5-10-12(7-13(68)16-15(10)14(11)8-3-1-2-4-9(8)17(16)69)19(36,37)21(40,41)23(44,45)25(48,49)27(52,53)29(56,57)31(60,61)33(65,66)67;/h3*1-7,68H;/q;;;+3/p-3.
What are the key properties of aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate)?
aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) has a molecular weight of 3271.03 g/mol, XLogP of 41.79, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(1,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-7-oxobenzo[a]phenalen-6-olate) is sourced from PubChem (CID 75123757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).