benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene

C45H34N2O7 — CID 139147011

IUPACbenzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H16N2O.C18H12.C9H6O6/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-13H,1-3H2;1-12H;1-3H,(H,10,11)(H,12,13)(H,14,15)/b16-12+,17-13+;;
InChIKeyQSIYHYMRHPTHJD-AZMAMVBESA-N
MW714.77 g/mol
LogP9.62
Rot. Bonds5

About benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene

benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene (PubChem CID 139147011) has the molecular formula C45H34N2O7 and a molecular weight of 714.77 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene
PubChem CID139147011
Molecular FormulaC45H34N2O7
Molecular Weight714.77 g/mol
Exact Mass714.24
IUPAC Namebenzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H16N2O.C18H12.C9H6O6/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-13H,1-3H2;1-12H;1-3H,(H,10,11)(H,12,13)(H,14,15)/b16-12+,17-13+;;
InChIKeyQSIYHYMRHPTHJD-AZMAMVBESA-N
XLogP9.62
TPSA154.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene (CID 139147011) is benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene is O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene?
The InChIKey is QSIYHYMRHPTHJD-AZMAMVBESA-N. The full InChI is InChI=1S/C18H16N2O.C18H12.C9H6O6/c21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-13H,1-3H2;1-12H;1-3H,(H,10,11)(H,12,13)(H,14,15)/b16-12+,17-13+;;.
What are the key properties of benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene?
benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene has a molecular weight of 714.77 g/mol, XLogP of 9.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene is sourced from PubChem (CID 139147011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).