2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide

C44H50I2N6 — CID 14844702

IUPAC2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C.[I-].[I-]
InChIInChI=1S/C44H49N6.2HI/c1-11-31-25(5)41-39(29-15-19-49(9)20-16-29)42-27(7)33(13-3)37(47-42)24-38-34(14-4)28(8)44(48-38)40(30-17-21-50(10)22-18-30)43-26(6)32(12-2)36(46-43)23-35(31)45-41;;/h15-24H,11-14H2,1-10H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b35-23-,36-23-,37-24-,38-24-,41-39-,42-39-,43-40-,44-40-;;
InChIKeyCNIKDLALWVUVMB-MFEFFYHXSA-M
MW916.73 g/mol
LogP3.73
Rot. Bonds6

About 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide

2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide (PubChem CID 14844702) has the molecular formula C44H50I2N6 and a molecular weight of 916.73 g/mol. Its IUPAC name is 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide.

Molecular Properties

Compound Name2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide
PubChem CID14844702
Molecular FormulaC44H50I2N6
Molecular Weight916.73 g/mol
Exact Mass916.22
IUPAC Name2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C.[I-].[I-]
InChIInChI=1S/C44H49N6.2HI/c1-11-31-25(5)41-39(29-15-19-49(9)20-16-29)42-27(7)33(13-3)37(47-42)24-38-34(14-4)28(8)44(48-38)40(30-17-21-50(10)22-18-30)43-26(6)32(12-2)36(46-43)23-35(31)45-41;;/h15-24H,11-14H2,1-10H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b35-23-,36-23-,37-24-,38-24-,41-39-,42-39-,43-40-,44-40-;;
InChIKeyCNIKDLALWVUVMB-MFEFFYHXSA-M
XLogP3.73
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.73
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide?
The IUPAC name of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide (CID 14844702) is 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide.
What is the SMILES notation for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide?
The canonical SMILES for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1cc[n+](C)cc1)c1[nH]c(cc3nc(c2-c2cc[n+](C)cc2)C(C)=C3CC)c(CC)c1C.[I-].[I-].
What is the InChIKey of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide?
The InChIKey is CNIKDLALWVUVMB-MFEFFYHXSA-M. The full InChI is InChI=1S/C44H49N6.2HI/c1-11-31-25(5)41-39(29-15-19-49(9)20-16-29)42-27(7)33(13-3)37(47-42)24-38-34(14-4)28(8)44(48-38)40(30-17-21-50(10)22-18-30)43-26(6)32(12-2)36(46-43)23-35(31)45-41;;/h15-24H,11-14H2,1-10H3,(H,45,46,47,48);2*1H/q+1;;/p-1/b35-23-,36-23-,37-24-,38-24-,41-39-,42-39-,43-40-,44-40-;;.
What are the key properties of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide?
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide has a molecular weight of 916.73 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5,15-bis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin diiodide is sourced from PubChem (CID 14844702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).