4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride

C42H33Cl3N6O3 — CID 91970399

IUPAC4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride
SMILESO=Cc1ccc(C[n+]2ccc(-c3nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)n3)cc2)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C42H33N6O3.3ClH/c49-28-34-7-1-31(2-8-34)25-46-19-13-37(14-20-46)40-43-41(38-15-21-47(22-16-38)26-32-3-9-35(29-50)10-4-32)45-42(44-40)39-17-23-48(24-18-39)27-33-5-11-36(30-51)12-6-33;;;/h1-24,28-30H,25-27H2;3*1H/q+3;;;/p-3
InChIKeySYHUQFBPFKOGAV-UHFFFAOYSA-K
MW776.12 g/mol
LogP-3.67
Rot. Bonds12

About 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride

4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride (PubChem CID 91970399) has the molecular formula C42H33Cl3N6O3 and a molecular weight of 776.12 g/mol. Its IUPAC name is 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride.

Molecular Properties

Compound Name4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride
PubChem CID91970399
Molecular FormulaC42H33Cl3N6O3
Molecular Weight776.12 g/mol
Exact Mass774.17
IUPAC Name4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride
SMILESO=Cc1ccc(C[n+]2ccc(-c3nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)n3)cc2)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C42H33N6O3.3ClH/c49-28-34-7-1-31(2-8-34)25-46-19-13-37(14-20-46)40-43-41(38-15-21-47(22-16-38)26-32-3-9-35(29-50)10-4-32)45-42(44-40)39-17-23-48(24-18-39)27-33-5-11-36(30-51)12-6-33;;;/h1-24,28-30H,25-27H2;3*1H/q+3;;;/p-3
InChIKeySYHUQFBPFKOGAV-UHFFFAOYSA-K
XLogP-3.67
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.12
LogP ≤ 5-3.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride?
The IUPAC name of 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride (CID 91970399) is 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride.
What is the SMILES notation for 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride?
The canonical SMILES for 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride is O=Cc1ccc(C[n+]2ccc(-c3nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)nc(-c4cc[n+](Cc5ccc(C=O)cc5)cc4)n3)cc2)cc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride?
The InChIKey is SYHUQFBPFKOGAV-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H33N6O3.3ClH/c49-28-34-7-1-31(2-8-34)25-46-19-13-37(14-20-46)40-43-41(38-15-21-47(22-16-38)26-32-3-9-35(29-50)10-4-32)45-42(44-40)39-17-23-48(24-18-39)27-33-5-11-36(30-51)12-6-33;;;/h1-24,28-30H,25-27H2;3*1H/q+3;;;/p-3.
What are the key properties of 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride?
4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride has a molecular weight of 776.12 g/mol, XLogP of -3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4,6-bis[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]-1,3,5-triazin-2-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde trichloride is sourced from PubChem (CID 91970399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).