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

C80H72N4O18 — CID 139186795

IUPACtetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.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
InChIInChI=1S/C60H36O12.C8H8O2.4C3H7NO/c61-55(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;1-10-8(9)7-5-3-2-4-6-7;4*1-4(2)3-5/h1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);2-6H,1H3;4*3H,1-2H3
InChIKeyNTWMIFILVXBDON-UHFFFAOYSA-N
MW1377.47 g/mol
LogP13.63
Rot. Bonds17

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

tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid (PubChem CID 139186795) has the molecular formula C80H72N4O18 and a molecular weight of 1377.47 g/mol. Its IUPAC name is tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid.

Molecular Properties

Compound Nametetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid
PubChem CID139186795
Molecular FormulaC80H72N4O18
Molecular Weight1377.47 g/mol
Exact Mass1376.48
IUPAC Nametetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.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
InChIInChI=1S/C60H36O12.C8H8O2.4C3H7NO/c61-55(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;1-10-8(9)7-5-3-2-4-6-7;4*1-4(2)3-5/h1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);2-6H,1H3;4*3H,1-2H3
InChIKeyNTWMIFILVXBDON-UHFFFAOYSA-N
XLogP13.63
TPSA331.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.47
LogP ≤ 513.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-[3-(Anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
CID 11592513
4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid
CID 90005588
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
Trimethyl-[4-[4,9,10-tris[4-(trimethylazaniumyl)butoxycarbonyl]perylene-3-carbonyl]oxybutyl]azanium
CID 71547364
Methyl 4-pyren-2-ylbenzoate
CID 90362607
2,2'-Dinaphthylbiphenyl-4,4'-dicarboxylic acid
CID 101422932
Tetramethyl 6,13-diphenylpentacene-2,3,9,10-tetracarboxylate
CID 101520086
Tetramethyl 4,4',4'',4'''-(pyrene-1,3,6,8-tetrayl)tetrabenzoate
CID 101808574
5',5''''-(Anthracene-9,10-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid))
CID 102102515

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid?
The IUPAC name of tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid (CID 139186795) is tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid.
What is the SMILES notation for tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid?
The canonical SMILES for tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.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.
What is the InChIKey of tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid?
The InChIKey is NTWMIFILVXBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36O12.C8H8O2.4C3H7NO/c61-55(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;1-10-8(9)7-5-3-2-4-6-7;4*1-4(2)3-5/h1-30H,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);2-6H,1H3;4*3H,1-2H3.
What are the key properties of tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid?
tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid has a molecular weight of 1377.47 g/mol, XLogP of 13.63, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-dimethylformamide);methyl benzoate;4-[3,6,7,10,11-pentakis(4-carboxyphenyl)triphenylen-2-yl]benzoic acid is sourced from PubChem (CID 139186795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).