bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)

C166H126N2O36 — CID 139186796

IUPACbis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)
SMILESCN(C)C=O.CN(C)C=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/2C60H36O12.5C8H8O2.2C3H7NO/c2*61-55(62)37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(16-4-32)56(63)64)52-28-46(34-7-19-40(20-8-34)58(67)68)48(36-11-23-42(24-12-36)60(71)72)30-54(52)53-29-47(35-9-21-41(22-10-35)59(69)70)45(27-51(49)53)33-5-17-39(18-6-33)57(65)66;5*1-10-8(9)7-5-3-2-4-6-7;2*1-4(2)3-5/h2*1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);5*2-6H,1H3;2*3H,1-2H3
InChIKeyQYRFPVWFVZVNTE-UHFFFAOYSA-N
MW2724.81 g/mol
LogP33.45
Rot. Bonds31

About bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)

bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid) (PubChem CID 139186796) has the molecular formula C166H126N2O36 and a molecular weight of 2724.81 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid).

Molecular Properties

Compound Namebis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)
PubChem CID139186796
Molecular FormulaC166H126N2O36
Molecular Weight2724.81 g/mol
Exact Mass2722.81
IUPAC Namebis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)
SMILESCN(C)C=O.CN(C)C=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/2C60H36O12.5C8H8O2.2C3H7NO/c2*61-55(62)37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(16-4-32)56(63)64)52-28-46(34-7-19-40(20-8-34)58(67)68)48(36-11-23-42(24-12-36)60(71)72)30-54(52)53-29-47(35-9-21-41(22-10-35)59(69)70)45(27-51(49)53)33-5-17-39(18-6-33)57(65)66;5*1-10-8(9)7-5-3-2-4-6-7;2*1-4(2)3-5/h2*1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);5*2-6H,1H3;2*3H,1-2H3
InChIKeyQYRFPVWFVZVNTE-UHFFFAOYSA-N
XLogP33.45
TPSA619.72 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002724.81
LogP ≤ 533.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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4-[5,5-dimethyl-8-(4-methylphenyl)-6H-anthracen-2-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377456
methyl (6Z)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate
CID 101177604
methyl (6E)-6-(8-methoxycarbonyl-1,12-dimethyl-5-oxobenzo[c]phenanthren-6-ylidene)-1,12-dimethyl-5-oxobenzo[c]phenanthrene-8-carboxylate
CID 101239792
Methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate
CID 11733011
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CID 11974045
Dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
Dimethyl 1,4-dibutyl-5,14-dihydropentacene-2,3-dicarboxylate
CID 11974570
18-(Anthracene-1-carbonyloxy)octadecanoic acid
CID 21225897
Trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium
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CID 90362607

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)?
The IUPAC name of bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid) (CID 139186796) is bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid).
What is the SMILES notation for bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)?
The canonical SMILES for bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid) is CN(C)C=O.CN(C)C=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-c2cc3c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c4cc(-c5ccc(C(=O)O)cc5)c(-c5ccc(C(=O)O)cc5)cc4c3cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)?
The InChIKey is QYRFPVWFVZVNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H36O12.5C8H8O2.2C3H7NO/c2*61-55(62)37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(16-4-32)56(63)64)52-28-46(34-7-19-40(20-8-34)58(67)68)48(36-11-23-42(24-12-36)60(71)72)30-54(52)53-29-47(35-9-21-41(22-10-35)59(69)70)45(27-51(49)53)33-5-17-39(18-6-33)57(65)66;5*1-10-8(9)7-5-3-2-4-6-7;2*1-4(2)3-5/h2*1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);5*2-6H,1H3;2*3H,1-2H3.
What are the key properties of bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid)?
bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid) has a molecular weight of 2724.81 g/mol, XLogP of 33.45, 31 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);methyl benzoate;bis(4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid) is sourced from PubChem (CID 139186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).