ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium

C51H64NO+ — CID 143817144

IUPACethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
SMILESC=C/C=C\C(=C/C)c1cc(-[n+]2c(C(/C=C\C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC.CC.CC
InChIInChI=1S/C43H40NO.4C2H6/c1-6-10-21-32(8-3)39-30-38(31-40(43(39)45-5)35-24-16-12-17-25-35)44-41(33(9-4)20-7-2)28-37(34-22-14-11-15-23-34)29-42(44)36-26-18-13-19-27-36;4*1-2/h6-31H,1H2,2-5H3;4*1-2H3/q+1;;;;/b20-7-,21-10-,32-8+,33-9+;;;;
InChIKeyOIURXRJXGYCMBZ-ZNSVUIBGSA-N
MW707.08 g/mol
LogP15.20
Rot. Bonds10

About ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium

ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium (PubChem CID 143817144) has the molecular formula C51H64NO+ and a molecular weight of 707.08 g/mol. Its IUPAC name is ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium.

Molecular Properties

Compound Nameethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
PubChem CID143817144
Molecular FormulaC51H64NO+
Molecular Weight707.08 g/mol
Exact Mass706.50
IUPAC Nameethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
SMILESC=C/C=C\C(=C/C)c1cc(-[n+]2c(C(/C=C\C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC.CC.CC
InChIInChI=1S/C43H40NO.4C2H6/c1-6-10-21-32(8-3)39-30-38(31-40(43(39)45-5)35-24-16-12-17-25-35)44-41(33(9-4)20-7-2)28-37(34-22-14-11-15-23-34)29-42(44)36-26-18-13-19-27-36;4*1-2/h6-31H,1H2,2-5H3;4*1-2H3/q+1;;;;/b20-7-,21-10-,32-8+,33-9+;;;;
InChIKeyOIURXRJXGYCMBZ-ZNSVUIBGSA-N
XLogP15.20
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.08
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
CID 143769684
1-(4-methoxy-3,5-diphenylphenyl)-2,4,6-triphenylpyridin-1-ium
CID 102227143
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
1-[2-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylnaphthalen-1-yl]phenyl]-2-methyl-4-phenylnaphthalene
CID 143742639
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-methylaniline
CID 145370684
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
CID 142175336
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
CID 143785797

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The IUPAC name of ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium (CID 143817144) is ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium.
What is the SMILES notation for ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The canonical SMILES for ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium is C=C/C=C\C(=C/C)c1cc(-[n+]2c(C(/C=C\C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC.CC.CC.
What is the InChIKey of ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The InChIKey is OIURXRJXGYCMBZ-ZNSVUIBGSA-N. The full InChI is InChI=1S/C43H40NO.4C2H6/c1-6-10-21-32(8-3)39-30-38(31-40(43(39)45-5)35-24-16-12-17-25-35)44-41(33(9-4)20-7-2)28-37(34-22-14-11-15-23-34)29-42(44)36-26-18-13-19-27-36;4*1-2/h6-31H,1H2,2-5H3;4*1-2H3/q+1;;;;/b20-7-,21-10-,32-8+,33-9+;;;;.
What are the key properties of ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium has a molecular weight of 707.08 g/mol, XLogP of 15.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium is sourced from PubChem (CID 143817144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).