4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid

C156H96N12O36 — CID 158130623

IUPAC4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
SMILESC#Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C#C)cc3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3ccc(C#C)cc3)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)cc1.C#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)c1.C#Cc1cccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)c1
InChIInChI=1S/6C26H16N2O6/c1-3-15-5-9-17(10-6-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-5-9-17(10-6-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18/h6*1-2,5-14H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyFSSPRAZHQBCXNY-UHFFFAOYSA-N
MW2714.53 g/mol
LogP21.30
Rot. Bonds36

About 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid

4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid (PubChem CID 158130623) has the molecular formula C156H96N12O36 and a molecular weight of 2714.53 g/mol. Its IUPAC name is 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid.

Molecular Properties

Compound Name4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
PubChem CID158130623
Molecular FormulaC156H96N12O36
Molecular Weight2714.53 g/mol
Exact Mass2712.61
IUPAC Name4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
SMILESC#Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C#C)cc3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3ccc(C#C)cc3)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)cc1.C#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)c1.C#Cc1cccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)c1
InChIInChI=1S/6C26H16N2O6/c1-3-15-5-9-17(10-6-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-5-9-17(10-6-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18/h6*1-2,5-14H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChIKeyFSSPRAZHQBCXNY-UHFFFAOYSA-N
XLogP21.30
TPSA796.80 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002714.53
LogP ≤ 521.30
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid with MolForge

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethynylphenyl)-2-iodobenzamide
CID 24676235
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
6-[(3-ethynylphenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453019
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
N-(3-ethynylphenyl)-2-methylsulfanylbenzamide
CID 24676261
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
CID 61118264

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid?
The IUPAC name of 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid (CID 158130623) is 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid.
What is the SMILES notation for 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid?
The canonical SMILES for 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid is C#Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C#C)cc3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3ccc(C#C)cc3)cc2C(=O)O)cc1.C#Cc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)cc1.C#Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C#C)c3)c(C(=O)O)cc2C(=O)O)c1.C#Cc1cccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3cccc(C#C)c3)cc2C(=O)O)c1.
What is the InChIKey of 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid?
The InChIKey is FSSPRAZHQBCXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C26H16N2O6/c1-3-15-5-9-17(10-6-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-5-9-17(10-6-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-11-7-16(4-2)8-12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-7-5-9-17(11-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-10-6-8-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18;1-3-15-8-10-17(11-9-15)27-23(29)19-13-20(22(26(33)34)14-21(19)25(31)32)24(30)28-18-7-5-6-16(4-2)12-18/h6*1-2,5-14H,(H,27,29)(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid?
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid has a molecular weight of 2714.53 g/mol, XLogP of 21.30, 36 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid is sourced from PubChem (CID 158130623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).