5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin

C60H62N8+4 — CID 10534386

IUPAC5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin
SMILESC=CCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C60H62N8/c1-5-9-13-33-65-37-17-21-45(41-65)57-49-25-27-51(61-49)58(46-22-18-38-66(42-46)34-14-10-6-2)53-29-31-55(63-53)60(48-24-20-40-68(44-48)36-16-12-8-4)56-32-30-54(64-56)59(52-28-26-50(57)62-52)47-23-19-39-67(43-47)35-15-11-7-3/h5-8,17-32,37-44,61-62H,1-4,9-16,33-36H2/q+4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyPQFOPGPFUPKFNZ-NWQHMXIBSA-N
MW895.21 g/mol
LogP12.34
Rot. Bonds20

About 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin (PubChem CID 10534386) has the molecular formula C60H62N8+4 and a molecular weight of 895.21 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin
PubChem CID10534386
Molecular FormulaC60H62N8+4
Molecular Weight895.21 g/mol
Exact Mass894.51
IUPAC Name5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin
SMILESC=CCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C60H62N8/c1-5-9-13-33-65-37-17-21-45(41-65)57-49-25-27-51(61-49)58(46-22-18-38-66(42-46)34-14-10-6-2)53-29-31-55(63-53)60(48-24-20-40-68(44-48)36-16-12-8-4)56-32-30-54(64-56)59(52-28-26-50(57)62-52)47-23-19-39-67(43-47)35-15-11-7-3/h5-8,17-32,37-44,61-62H,1-4,9-16,33-36H2/q+4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyPQFOPGPFUPKFNZ-NWQHMXIBSA-N
XLogP12.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.21
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin (CID 10534386) is 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin is C=CCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4ccc([nH]4)c(-c4ccc[n+](CCCC=C)c4)c4nc2C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin?
The InChIKey is PQFOPGPFUPKFNZ-NWQHMXIBSA-N. The full InChI is InChI=1S/C60H62N8/c1-5-9-13-33-65-37-17-21-45(41-65)57-49-25-27-51(61-49)58(46-22-18-38-66(42-46)34-14-10-6-2)53-29-31-55(63-53)60(48-24-20-40-68(44-48)36-16-12-8-4)56-32-30-54(64-56)59(52-28-26-50(57)62-52)47-23-19-39-67(43-47)35-15-11-7-3/h5-8,17-32,37-44,61-62H,1-4,9-16,33-36H2/q+4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-.
What are the key properties of 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin has a molecular weight of 895.21 g/mol, XLogP of 12.34, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-pent-4-enylpyridin-1-ium-3-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).