5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium

C79H90N7+3 — CID 102069197

IUPAC5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium
SMILESCCCCCCCCCCCCCCCCCCN1C=CC(=C2C=CN(CCCCC[n+]3cccc(/C4=C5\C=CC(=N5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC4=N5)c3)C=C2)C=C1
InChIInChI=1S/C79H88N7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-50-84-54-46-62(47-55-84)63-48-56-85(57-49-63)51-22-20-23-52-86-53-24-25-67(58-86)79-74-44-42-72(82-74)77(65-34-28-60(3)29-35-65)70-40-38-68(80-70)76(64-32-26-59(2)27-33-64)69-39-41-71(81-69)78(73-43-45-75(79)83-73)66-36-30-61(4)31-37-66/h24-49,53-58H,5-23,50-52H2,1-4H3/q+1/p+2/b76-68-,76-69-,77-70-,77-72-,78-71-,78-73-,79-74-,79-75-
InChIKeyXZPWGQQUXIOCMZ-WJTBMHDXSA-P
MW1137.64 g/mol
LogP15.48
Rot. Bonds27

About 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium

5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium (PubChem CID 102069197) has the molecular formula C79H90N7+3 and a molecular weight of 1137.64 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium.

Molecular Properties

Compound Name5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium
PubChem CID102069197
Molecular FormulaC79H90N7+3
Molecular Weight1137.64 g/mol
Exact Mass1136.72
IUPAC Name5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium
SMILESCCCCCCCCCCCCCCCCCCN1C=CC(=C2C=CN(CCCCC[n+]3cccc(/C4=C5\C=CC(=N5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC4=N5)c3)C=C2)C=C1
InChIInChI=1S/C79H88N7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-50-84-54-46-62(47-55-84)63-48-56-85(57-49-63)51-22-20-23-52-86-53-24-25-67(58-86)79-74-44-42-72(82-74)77(65-34-28-60(3)29-35-65)70-40-38-68(80-70)76(64-32-26-59(2)27-33-64)69-39-41-71(81-69)78(73-43-45-75(79)83-73)66-36-30-61(4)31-37-66/h24-49,53-58H,5-23,50-52H2,1-4H3/q+1/p+2/b76-68-,76-69-,77-70-,77-72-,78-71-,78-73-,79-74-,79-75-
InChIKeyXZPWGQQUXIOCMZ-WJTBMHDXSA-P
XLogP15.48
TPSA63.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.64
LogP ≤ 515.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium?
The IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium (CID 102069197) is 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium.
What is the SMILES notation for 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium?
The canonical SMILES for 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium is CCCCCCCCCCCCCCCCCCN1C=CC(=C2C=CN(CCCCC[n+]3cccc(/C4=C5\C=CC(=N5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(C)cc5)=C5/C=CC4=N5)c3)C=C2)C=C1.
What is the InChIKey of 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium?
The InChIKey is XZPWGQQUXIOCMZ-WJTBMHDXSA-P. The full InChI is InChI=1S/C79H88N7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-50-84-54-46-62(47-55-84)63-48-56-85(57-49-63)51-22-20-23-52-86-53-24-25-67(58-86)79-74-44-42-72(82-74)77(65-34-28-60(3)29-35-65)70-40-38-68(80-70)76(64-32-26-59(2)27-33-64)69-39-41-71(81-69)78(73-43-45-75(79)83-73)66-36-30-61(4)31-37-66/h24-49,53-58H,5-23,50-52H2,1-4H3/q+1/p+2/b76-68-,76-69-,77-70-,77-72-,78-71-,78-73-,79-74-,79-75-.
What are the key properties of 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium?
5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium has a molecular weight of 1137.64 g/mol, XLogP of 15.48, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium is sourced from PubChem (CID 102069197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).