pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde

C152H146N10O10+10 — CID 160594563

IUPACpentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
SMILESCC(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(C)c1cc[n+](C)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C77H76N5O5.5C15H14NO/c1-53(60-18-8-55(48-83)9-19-60)71(66-30-40-79(4)41-31-66)73(67-32-42-80(5)43-33-67)74(64-24-14-58(51-86)15-25-64)75(65-26-16-59(52-87)17-27-65)77(69-36-46-82(7)47-37-69)76(68-34-44-81(6)45-35-68)72(63-22-12-57(50-85)13-23-63)70(62-20-10-56(49-84)11-21-62)54(2)61-28-38-78(3)39-29-61;5*1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h8-54,70-77H,1-7H3;5*2-12H,1H3/q+5;5*+1/b;5*3-2+
InChIKeyRDLPLMPJNAQDLF-NWGCHBHGSA-N
MW2272.90 g/mol
LogP24.52
Rot. Bonds39

About pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde

pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde (PubChem CID 160594563) has the molecular formula C152H146N10O10+10 and a molecular weight of 2272.90 g/mol. Its IUPAC name is pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde.

Molecular Properties

Compound Namepentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
PubChem CID160594563
Molecular FormulaC152H146N10O10+10
Molecular Weight2272.90 g/mol
Exact Mass2271.12
IUPAC Namepentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
SMILESCC(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(C)c1cc[n+](C)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C77H76N5O5.5C15H14NO/c1-53(60-18-8-55(48-83)9-19-60)71(66-30-40-79(4)41-31-66)73(67-32-42-80(5)43-33-67)74(64-24-14-58(51-86)15-25-64)75(65-26-16-59(52-87)17-27-65)77(69-36-46-82(7)47-37-69)76(68-34-44-81(6)45-35-68)72(63-22-12-57(50-85)13-23-63)70(62-20-10-56(49-84)11-21-62)54(2)61-28-38-78(3)39-29-61;5*1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h8-54,70-77H,1-7H3;5*2-12H,1H3/q+5;5*+1/b;5*3-2+
InChIKeyRDLPLMPJNAQDLF-NWGCHBHGSA-N
XLogP24.52
TPSA209.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002272.90
LogP ≤ 524.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde with MolForge

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Related Compounds

1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
CID 89347498
4-[2-(1-propan-2-ylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 54040172
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891553
4-propan-2-ylbenzaldehyde
CID 326
4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde
CID 58312536
4-[4,5-bis(4-formylphenyl)-2,3,6-tris(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde;4-[7-[4-[4-(2,4-dihydroxypentyl)-6-(2,4,6-trihydroxyheptyl)-1,3-dioxan-2-yl]phenyl]-4-(4-formylphenyl)-2,5,6-tris(1-methylpyridin-1-ium-4-yl)heptan-3-yl]benzaldehyde;hydron;pentadecane-2,4,6,8,10,12,14-heptol
CID 161277427
[4-[10-(4-cyanatophenyl)-3,6,7-tris(4-formylphenyl)-1,4,5,8,9-pentakis(1-methylpyridin-1-ium-4-yl)decan-2-yl]phenyl] cyanate
CID 142891552
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
4-[4,5-bis(4-formylphenyl)-2-(1-methyl-4H-azepin-1-ium-5-yl)-6-(1-methyl-2,5-dihydroazepin-4-yl)-3-(1-methylpyridin-1-ium-4-yl)heptyl]benzaldehyde
CID 143739586

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde?
The IUPAC name of pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde (CID 160594563) is pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde.
What is the SMILES notation for pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde?
The canonical SMILES for pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde is CC(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(c1cc[n+](C)cc1)C(c1cc[n+](C)cc1)C(c1ccc(C=O)cc1)C(c1ccc(C=O)cc1)C(C)c1cc[n+](C)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1.
What is the InChIKey of pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde?
The InChIKey is RDLPLMPJNAQDLF-NWGCHBHGSA-N. The full InChI is InChI=1S/C77H76N5O5.5C15H14NO/c1-53(60-18-8-55(48-83)9-19-60)71(66-30-40-79(4)41-31-66)73(67-32-42-80(5)43-33-67)74(64-24-14-58(51-86)15-25-64)75(65-26-16-59(52-87)17-27-65)77(69-36-46-82(7)47-37-69)76(68-34-44-81(6)45-35-68)72(63-22-12-57(50-85)13-23-63)70(62-20-10-56(49-84)11-21-62)54(2)61-28-38-78(3)39-29-61;5*1-16-10-8-14(9-11-16)3-2-13-4-6-15(12-17)7-5-13/h8-54,70-77H,1-7H3;5*2-12H,1H3/q+5;5*+1/b;5*3-2+.
What are the key properties of pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde?
pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde has a molecular weight of 2272.90 g/mol, XLogP of 24.52, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde is sourced from PubChem (CID 160594563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).