bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)

C70H54N4O14 — CID 139147009

IUPACbis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C18H16N2O.C16H10.2C9H6O6/c2*21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*4-13H,1-3H2;1-10H;2*1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-12+,17-13+;;;
InChIKeyGFSNNEWRTASLJK-BDYHAFGJSA-N
MW1175.22 g/mol
LogP9.71
Rot. Bonds10

About bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)

bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one) (PubChem CID 139147009) has the molecular formula C70H54N4O14 and a molecular weight of 1175.22 g/mol. Its IUPAC name is bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one).

Molecular Properties

Compound Namebis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)
PubChem CID139147009
Molecular FormulaC70H54N4O14
Molecular Weight1175.22 g/mol
Exact Mass1174.36
IUPAC Namebis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/2C18H16N2O.C16H10.2C9H6O6/c2*21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*4-13H,1-3H2;1-10H;2*1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-12+,17-13+;;;
InChIKeyGFSNNEWRTASLJK-BDYHAFGJSA-N
XLogP9.71
TPSA317.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.22
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)?
The IUPAC name of bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one) (CID 139147009) is bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one).
What is the SMILES notation for bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)?
The canonical SMILES for bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one) is O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.O=C1/C(=C/c2ccncc2)CCC/C1=C\c1cc[nH+]cc1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)?
The InChIKey is GFSNNEWRTASLJK-BDYHAFGJSA-N. The full InChI is InChI=1S/2C18H16N2O.C16H10.2C9H6O6/c2*21-18-16(12-14-4-8-19-9-5-14)2-1-3-17(18)13-15-6-10-20-11-7-15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2*4-13H,1-3H2;1-10H;2*1-3H,(H,10,11)(H,12,13)(H,14,15)/b2*16-12+,17-13+;;;.
What are the key properties of bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)?
bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one) has a molecular weight of 1175.22 g/mol, XLogP of 9.71, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one) is sourced from PubChem (CID 139147009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).