4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate

C62H44BO16P-8 — CID 161150981

IUPAC4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate
SMILESCc1cc(OC[O-])cc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1.O=C([O-])c1cc2c3c(c1)CCc1cc(C(=O)[O-])cc(c1-3)CC2.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[3H]B(C)P
InChIInChI=1S/C27H18O6.C18H14O4.C16H13O6.CH6BP/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12;1-9-2-10(7-14(3-9)22-8-17)11-4-12(15(18)19)6-13(5-11)16(20)21;1-2-3/h1-15H,(H,28,29)(H,30,31)(H,32,33);5-8H,1-4H2,(H,19,20)(H,21,22);2-7H,8H2,1H3,(H,18,19)(H,20,21);2H,3H2,1H3/q;;-1;/p-7/i;;;2T
InChIKeyUORCZAGUPLBAET-MUWRJANNSA-G
MW1088.81 g/mol
LogP1.40
Rot. Bonds13

About 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate

4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate (PubChem CID 161150981) has the molecular formula C62H44BO16P-8 and a molecular weight of 1088.81 g/mol. Its IUPAC name is 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate.

Molecular Properties

Compound Name4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate
PubChem CID161150981
Molecular FormulaC62H44BO16P-8
Molecular Weight1088.81 g/mol
Exact Mass1088.26
IUPAC Name4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate
SMILESCc1cc(OC[O-])cc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1.O=C([O-])c1cc2c3c(c1)CCc1cc(C(=O)[O-])cc(c1-3)CC2.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[3H]B(C)P
InChIInChI=1S/C27H18O6.C18H14O4.C16H13O6.CH6BP/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12;1-9-2-10(7-14(3-9)22-8-17)11-4-12(15(18)19)6-13(5-11)16(20)21;1-2-3/h1-15H,(H,28,29)(H,30,31)(H,32,33);5-8H,1-4H2,(H,19,20)(H,21,22);2-7H,8H2,1H3,(H,18,19)(H,20,21);2H,3H2,1H3/q;;-1;/p-7/i;;;2T
InChIKeyUORCZAGUPLBAET-MUWRJANNSA-G
XLogP1.40
TPSA313.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.81
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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hexamethyl (1R,14S,21R,34S,41R,54S)-16,19,36,39,56,59-hexamethoxyhexadecacyclo[52.6.2.22,5.26,9.210,13.214,21.222,25.226,29.230,33.234,41.242,45.246,49.250,53.015,20.035,40.055,60]tetraoctaconta-2(84),3,5(83),6,8,10(80),11,13(79),15,17,19,22(76),23,25(75),26,28,30,32,35,37,39,42,44,46,48,50,52,55,57,59,61,63,65,67,69,71,73,77,81-nonatriacontaene-7,8,27,28,47,48-hexacarboxylate
CID 134958209
Hexamethyl 4,7,24,27,44,47-hexamethoxyhexadecacyclo[56.2.2.22,9.210,13.214,17.218,21.222,29.230,33.234,37.238,41.242,49.250,53.254,57.03,8.023,28.043,48]tetraoctaconta-1(61),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(70),39,41(69),42,44,46,48,50(66),51,53(65),54,56,58(62),59,63,67,71,73,75,77,79,81,83-dotetracontaene-15,16,35,36,55,56-hexacarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate?
The IUPAC name of 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate (CID 161150981) is 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate.
What is the SMILES notation for 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate?
The canonical SMILES for 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate is Cc1cc(OC[O-])cc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1.O=C([O-])c1cc2c3c(c1)CCc1cc(C(=O)[O-])cc(c1-3)CC2.O=C([O-])c1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cc(-c3ccc(C(=O)[O-])cc3)c2)cc1.[3H]B(C)P.
What is the InChIKey of 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate?
The InChIKey is UORCZAGUPLBAET-MUWRJANNSA-G. The full InChI is InChI=1S/C27H18O6.C18H14O4.C16H13O6.CH6BP/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33;19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12;1-9-2-10(7-14(3-9)22-8-17)11-4-12(15(18)19)6-13(5-11)16(20)21;1-2-3/h1-15H,(H,28,29)(H,30,31)(H,32,33);5-8H,1-4H2,(H,19,20)(H,21,22);2-7H,8H2,1H3,(H,18,19)(H,20,21);2H,3H2,1H3/q;;-1;/p-7/i;;;2T.
What are the key properties of 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate?
4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate has a molecular weight of 1088.81 g/mol, XLogP of 1.40, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-carboxylatophenyl)phenyl]benzoate;5-[3-methyl-5-(oxidomethoxy)phenyl]benzene-1,3-dicarboxylate;[methyl(tritio)boranyl]phosphane;4,5,9,10-tetrahydropyrene-2,7-dicarboxylate is sourced from PubChem (CID 161150981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).