5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin

C48H60N12+4 — CID 90713413

IUPAC5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCCn1ccn(CC)[c+]1C1=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc([nH]2)C([c+]2n(CC)ccn2CC)=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc1[nH]2
InChIInChI=1S/C48H60N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32,49-52H,9-16H2,1-8H3/q+4
InChIKeyRMPRRUAPLVEVCS-UHFFFAOYSA-N
MW805.09 g/mol
LogP6.00
Rot. Bonds12

About 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90713413) has the molecular formula C48H60N12+4 and a molecular weight of 805.09 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90713413
Molecular FormulaC48H60N12+4
Molecular Weight805.09 g/mol
Exact Mass804.50
IUPAC Name5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCCn1ccn(CC)[c+]1C1=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc([nH]2)C([c+]2n(CC)ccn2CC)=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc1[nH]2
InChIInChI=1S/C48H60N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32,49-52H,9-16H2,1-8H3/q+4
InChIKeyRMPRRUAPLVEVCS-UHFFFAOYSA-N
XLogP6.00
TPSA102.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin (CID 90713413) is 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin is CCn1ccn(CC)[c+]1C1=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc([nH]2)C([c+]2n(CC)ccn2CC)=c2ccc([nH]2)=C([c+]2n(CC)ccn2CC)c2ccc1[nH]2.
What is the InChIKey of 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is RMPRRUAPLVEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32,49-52H,9-16H2,1-8H3/q+4.
What are the key properties of 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 805.09 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1,3-diethylimidazol-2-ylium-2-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90713413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).