bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel

C42H40NiO8 — CID 10842631

IUPACbis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
SMILESCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.[Ni]
InChIInChI=1S/2C21H20O4.Ni/c2*1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17;/h2*3-15,22H,1-2H3;/b2*9-3+,10-4+,18-15-;
InChIKeyLMXRSFMJZHXKDR-UVGVFCCKSA-N
MW731.47 g/mol
LogP8.88
Rot. Bonds14

About bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel

bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel (PubChem CID 10842631) has the molecular formula C42H40NiO8 and a molecular weight of 731.47 g/mol. Its IUPAC name is bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel.

Molecular Properties

Compound Namebis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
PubChem CID10842631
Molecular FormulaC42H40NiO8
Molecular Weight731.47 g/mol
Exact Mass730.21
IUPAC Namebis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
SMILESCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.[Ni]
InChIInChI=1S/2C21H20O4.Ni/c2*1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17;/h2*3-15,22H,1-2H3;/b2*9-3+,10-4+,18-15-;
InChIKeyLMXRSFMJZHXKDR-UVGVFCCKSA-N
XLogP8.88
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.47
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel with MolForge

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Related Compounds

(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
(1E,4Z,6E)-5-hydroxy-7-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)hepta-1,4,6-trien-3-one
CID 127027135
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
CID 596513
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961

Frequently Asked Questions

What is the IUPAC name of bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel?
The IUPAC name of bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel (CID 10842631) is bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel.
What is the SMILES notation for bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel?
The canonical SMILES for bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel is COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1.[Ni].
What is the InChIKey of bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel?
The InChIKey is LMXRSFMJZHXKDR-UVGVFCCKSA-N. The full InChI is InChI=1S/2C21H20O4.Ni/c2*1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17;/h2*3-15,22H,1-2H3;/b2*9-3+,10-4+,18-15-;.
What are the key properties of bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel?
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel has a molecular weight of 731.47 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel is sourced from PubChem (CID 10842631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).