anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate

C86H54ClF51O8 — CID 159828429

About anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate

anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate (PubChem CID 159828429) has the molecular formula C86H54ClF51O8 and a molecular weight of 2219.72 g/mol. Its IUPAC name is anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate.

Molecular Properties

• Compound Name: anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate
• PubChem CID: 159828429
• Molecular Formula: C86H54ClF51O8
• Molecular Weight: 2219.72 g/mol
• Exact Mass: 2218.27
• IUPAC Name: anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate
• SMILES: C.O=C(Cl)c1c2ccccc2cc2ccccc12.O=C(O)c1c2ccccc2cc2ccccc12.O=C(OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)c1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C55H31F51O5.C15H9ClO.C15H10O2.CH4/c56-32(57,35(62,63)38(68,69)41(74,75)44(80,81)47(86,87)50(92,93)53(98,99)100)12-5-15-108-27-18-22(21-111-31(107)29-25-10-3-1-8-23(25)20-24-9-2-4-11-26(24)29)19-28(109-16-6-13-33(58,59)36(64,65)39(70,71)42(76,77)45(82,83)48(88,89)51(94,95)54(101,102)103)30(27)110-17-7-14-34(60,61)37(66,67)40(72,73)43(78,79)46(84,85)49(90,91)52(96,97)55(104,105)106;2*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;/h1-4,8-11,18-20H,5-7,12-17,21H2;1-9H;1-9H,(H,16,17);1H4
• InChIKey: NNDLOVIBFSETBQ-UHFFFAOYSA-N
• XLogP: 32.55
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2219.72
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?

The IUPAC name of anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate (CID 159828429) is anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate.

What is the SMILES notation for anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?

The canonical SMILES for anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate is C.O=C(Cl)c1c2ccccc2cc2ccccc12.O=C(O)c1c2ccccc2cc2ccccc12.O=C(OCc1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)c1c2ccccc2cc2ccccc12.

What is the InChIKey of anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?

The InChIKey is NNDLOVIBFSETBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31F51O5.C15H9ClO.C15H10O2.CH4/c56-32(57,35(62,63)38(68,69)41(74,75)44(80,81)47(86,87)50(92,93)53(98,99)100)12-5-15-108-27-18-22(21-111-31(107)29-25-10-3-1-8-23(25)20-24-9-2-4-11-26(24)29)19-28(109-16-6-13-33(58,59)36(64,65)39(70,71)42(76,77)45(82,83)48(88,89)51(94,95)54(101,102)103)30(27)110-17-7-14-34(60,61)37(66,67)40(72,73)43(78,79)46(84,85)49(90,91)52(96,97)55(104,105)106;2*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;/h1-4,8-11,18-20H,5-7,12-17,21H2;1-9H;1-9H,(H,16,17);1H4.

What are the key properties of anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate?

anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate has a molecular weight of 2219.72 g/mol, XLogP of 32.55, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene-9-carbonyl chloride;anthracene-9-carboxylic acid;methane;[3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methyl anthracene-9-carboxylate is sourced from PubChem (CID 159828429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).