2,3,5,7,8,10,12,13-octadodecylporphyrin

C116H204N4 — CID 87668067

IUPAC2,3,5,7,8,10,12,13-octadodecylporphyrin
SMILESCCCCCCCCCCCCC1=C(CCCCCCCCCCCC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CCCCCCCCCCCC)C5=N/C(=C(/CCCCCCCCCCCC)C1=N2)C(CCCCCCCCCCCC)=C5CCCCCCCCCCCC)C(CCCCCCCCCCCC)=C4CCCCCCCCCCCC)C=C3
InChIInChI=1S/C116H204N4/c1-9-17-25-33-41-49-57-65-73-81-89-103-105(91-83-75-67-59-51-43-35-27-19-11-3)113-109(95-87-79-71-63-55-47-39-31-23-15-7)115-107(93-85-77-69-61-53-45-37-29-21-13-5)108(94-86-78-70-62-54-46-38-30-22-14-6)116(120-115)110(96-88-80-72-64-56-48-40-32-24-16-8)114-106(92-84-76-68-60-52-44-36-28-20-12-4)104(90-82-74-66-58-50-42-34-26-18-10-2)112(119-114)100-102-98-97-101(117-102)99-111(103)118-113/h97-100H,9-96H2,1-8H3/b101-99-,102-100-,111-99-,112-100-,113-109-,114-110-,115-109-,116-110-
InChIKeyMHJPSQNGSIOWRU-AFJKUFGESA-N
MW1654.94 g/mol
LogP41.03
Rot. Bonds88

About 2,3,5,7,8,10,12,13-octadodecylporphyrin

2,3,5,7,8,10,12,13-octadodecylporphyrin (PubChem CID 87668067) has the molecular formula C116H204N4 and a molecular weight of 1654.94 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13-octadodecylporphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13-octadodecylporphyrin
PubChem CID87668067
Molecular FormulaC116H204N4
Molecular Weight1654.94 g/mol
Exact Mass1653.61
IUPAC Name2,3,5,7,8,10,12,13-octadodecylporphyrin
SMILESCCCCCCCCCCCCC1=C(CCCCCCCCCCCC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CCCCCCCCCCCC)C5=N/C(=C(/CCCCCCCCCCCC)C1=N2)C(CCCCCCCCCCCC)=C5CCCCCCCCCCCC)C(CCCCCCCCCCCC)=C4CCCCCCCCCCCC)C=C3
InChIInChI=1S/C116H204N4/c1-9-17-25-33-41-49-57-65-73-81-89-103-105(91-83-75-67-59-51-43-35-27-19-11-3)113-109(95-87-79-71-63-55-47-39-31-23-15-7)115-107(93-85-77-69-61-53-45-37-29-21-13-5)108(94-86-78-70-62-54-46-38-30-22-14-6)116(120-115)110(96-88-80-72-64-56-48-40-32-24-16-8)114-106(92-84-76-68-60-52-44-36-28-20-12-4)104(90-82-74-66-58-50-42-34-26-18-10-2)112(119-114)100-102-98-97-101(117-102)99-111(103)118-113/h97-100H,9-96H2,1-8H3/b101-99-,102-100-,111-99-,112-100-,113-109-,114-110-,115-109-,116-110-
InChIKeyMHJPSQNGSIOWRU-AFJKUFGESA-N
XLogP41.03
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds88
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.94
LogP ≤ 541.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,13-octadodecylporphyrin?
The IUPAC name of 2,3,5,7,8,10,12,13-octadodecylporphyrin (CID 87668067) is 2,3,5,7,8,10,12,13-octadodecylporphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,13-octadodecylporphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,13-octadodecylporphyrin is CCCCCCCCCCCCC1=C(CCCCCCCCCCCC)/C2=C/C3=N/C(=C\C4=N/C(=C(/CCCCCCCCCCCC)C5=N/C(=C(/CCCCCCCCCCCC)C1=N2)C(CCCCCCCCCCCC)=C5CCCCCCCCCCCC)C(CCCCCCCCCCCC)=C4CCCCCCCCCCCC)C=C3.
What is the InChIKey of 2,3,5,7,8,10,12,13-octadodecylporphyrin?
The InChIKey is MHJPSQNGSIOWRU-AFJKUFGESA-N. The full InChI is InChI=1S/C116H204N4/c1-9-17-25-33-41-49-57-65-73-81-89-103-105(91-83-75-67-59-51-43-35-27-19-11-3)113-109(95-87-79-71-63-55-47-39-31-23-15-7)115-107(93-85-77-69-61-53-45-37-29-21-13-5)108(94-86-78-70-62-54-46-38-30-22-14-6)116(120-115)110(96-88-80-72-64-56-48-40-32-24-16-8)114-106(92-84-76-68-60-52-44-36-28-20-12-4)104(90-82-74-66-58-50-42-34-26-18-10-2)112(119-114)100-102-98-97-101(117-102)99-111(103)118-113/h97-100H,9-96H2,1-8H3/b101-99-,102-100-,111-99-,112-100-,113-109-,114-110-,115-109-,116-110-.
What are the key properties of 2,3,5,7,8,10,12,13-octadodecylporphyrin?
2,3,5,7,8,10,12,13-octadodecylporphyrin has a molecular weight of 1654.94 g/mol, XLogP of 41.03, 88 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13-octadodecylporphyrin is sourced from PubChem (CID 87668067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).