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

C77H76N5O5+5 — CID 59118364

IUPAC4-[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
InChIInChI=1S/C77H76N5O5/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/h8-54,70-77H,1-7H3/q+5
InChIKeyBUYAKPORDFPSOC-UHFFFAOYSA-N
MW1151.48 g/mol
LogP12.05
Rot. Bonds24

About 4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]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 59118364) has the molecular formula C77H76N5O5+5 and a molecular weight of 1151.48 g/mol. Its IUPAC name is 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 Name4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
PubChem CID59118364
Molecular FormulaC77H76N5O5+5
Molecular Weight1151.48 g/mol
Exact Mass1150.58
IUPAC Name4-[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
InChIInChI=1S/C77H76N5O5/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/h8-54,70-77H,1-7H3/q+5
InChIKeyBUYAKPORDFPSOC-UHFFFAOYSA-N
XLogP12.05
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.48
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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 59118364) is 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 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 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.
What is the InChIKey of 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 BUYAKPORDFPSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76N5O5/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/h8-54,70-77H,1-7H3/q+5.
What are the key properties of 4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]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 1151.48 g/mol, XLogP of 12.05, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59118364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).