benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)

C45H38N4O8 — CID 139175718

IUPACbenzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIInChI=1S/2C18H16N2O.C9H6O6/c2*21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*2-5,8-13H,1,6-7H2;1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-10+,17-11+;
InChIKeyGAVMOSVHVIHYIU-ORYAGXKSSA-N
MW762.82 g/mol
LogP8.17
Rot. Bonds7

About benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)

benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one) (PubChem CID 139175718) has the molecular formula C45H38N4O8 and a molecular weight of 762.82 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one).

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)
PubChem CID139175718
Molecular FormulaC45H38N4O8
Molecular Weight762.82 g/mol
Exact Mass762.27
IUPAC Namebenzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIInChI=1S/2C18H16N2O.C9H6O6/c2*21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*2-5,8-13H,1,6-7H2;1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-10+,17-11+;
InChIKeyGAVMOSVHVIHYIU-ORYAGXKSSA-N
XLogP8.17
TPSA197.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.82
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one) (CID 139175718) is benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one).
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one) is O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1.O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)?
The InChIKey is GAVMOSVHVIHYIU-ORYAGXKSSA-N. The full InChI is InChI=1S/2C18H16N2O.C9H6O6/c2*21-18-16(10-14-4-2-8-19-12-14)6-1-7-17(18)11-15-5-3-9-20-13-15;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*2-5,8-13H,1,6-7H2;1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-10+,17-11+;.
What are the key properties of benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one)?
benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one) has a molecular weight of 762.82 g/mol, XLogP of 8.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;bis((2E,6E)-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one) is sourced from PubChem (CID 139175718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).