2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin

C78H88N8O2+2 — CID 101203459

IUPAC2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin
SMILESCCCCCN1C=CC(=C2C=CN(CCOc3cccc(/C4=C5/N=C(/C=C6\N=C(C(C)=C6CC)/C(c6cccc(OCC[n+]7ccc(-c8cc[n+](CCCCC)cc8)cc7)c6)=C6\N=C(/C=C7\N=C4C(C)=C7CC)C(CC)=C6C)C(CC)=C5C)c3)C=C2)C=C1
InChIInChI=1S/C78H88N8O2/c1-11-17-19-35-83-37-27-57(28-38-83)59-31-41-85(42-32-59)45-47-87-63-25-21-23-61(49-63)73-75-53(7)65(13-3)69(79-75)51-71-67(15-5)55(9)77(81-71)74(78-56(10)68(16-6)72(82-78)52-70-66(14-4)54(8)76(73)80-70)62-24-22-26-64(50-62)88-48-46-86-43-33-60(34-44-86)58-29-39-84(40-30-58)36-20-18-12-2/h21-34,37-44,49-52H,11-20,35-36,45-48H2,1-10H3/q+2/b69-51-,70-52-,71-51-,72-52-,75-73-,76-73-,77-74-,78-74-
InChIKeyKJVGVWYFBGKLNH-XHZOOVBXSA-N
MW1169.62 g/mol
LogP17.38
Rot. Bonds23

About 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin

2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin (PubChem CID 101203459) has the molecular formula C78H88N8O2+2 and a molecular weight of 1169.62 g/mol. Its IUPAC name is 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin.

Molecular Properties

Compound Name2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin
PubChem CID101203459
Molecular FormulaC78H88N8O2+2
Molecular Weight1169.62 g/mol
Exact Mass1168.70
IUPAC Name2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin
SMILESCCCCCN1C=CC(=C2C=CN(CCOc3cccc(/C4=C5/N=C(/C=C6\N=C(C(C)=C6CC)/C(c6cccc(OCC[n+]7ccc(-c8cc[n+](CCCCC)cc8)cc7)c6)=C6\N=C(/C=C7\N=C4C(C)=C7CC)C(CC)=C6C)C(CC)=C5C)c3)C=C2)C=C1
InChIInChI=1S/C78H88N8O2/c1-11-17-19-35-83-37-27-57(28-38-83)59-31-41-85(42-32-59)45-47-87-63-25-21-23-61(49-63)73-75-53(7)65(13-3)69(79-75)51-71-67(15-5)55(9)77(81-71)74(78-56(10)68(16-6)72(82-78)52-70-66(14-4)54(8)76(73)80-70)62-24-22-26-64(50-62)88-48-46-86-43-33-60(34-44-86)58-29-39-84(40-30-58)36-20-18-12-2/h21-34,37-44,49-52H,11-20,35-36,45-48H2,1-10H3/q+2/b69-51-,70-52-,71-51-,72-52-,75-73-,76-73-,77-74-,78-74-
InChIKeyKJVGVWYFBGKLNH-XHZOOVBXSA-N
XLogP17.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.62
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin with MolForge

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Related Compounds

1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
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
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
1-[4-(3,5-ditert-butylphenoxy)butyl]-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102030143
5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
CID 87302977
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
4-(3-octadecoxyphenyl)phenol
CID 91091323
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1,3-dihexadecoxybenzene
CID 12686834

Frequently Asked Questions

What is the IUPAC name of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin?
The IUPAC name of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin (CID 101203459) is 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin.
What is the SMILES notation for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin?
The canonical SMILES for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin is CCCCCN1C=CC(=C2C=CN(CCOc3cccc(/C4=C5/N=C(/C=C6\N=C(C(C)=C6CC)/C(c6cccc(OCC[n+]7ccc(-c8cc[n+](CCCCC)cc8)cc7)c6)=C6\N=C(/C=C7\N=C4C(C)=C7CC)C(CC)=C6C)C(CC)=C5C)c3)C=C2)C=C1.
What is the InChIKey of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin?
The InChIKey is KJVGVWYFBGKLNH-XHZOOVBXSA-N. The full InChI is InChI=1S/C78H88N8O2/c1-11-17-19-35-83-37-27-57(28-38-83)59-31-41-85(42-32-59)45-47-87-63-25-21-23-61(49-63)73-75-53(7)65(13-3)69(79-75)51-71-67(15-5)55(9)77(81-71)74(78-56(10)68(16-6)72(82-78)52-70-66(14-4)54(8)76(73)80-70)62-24-22-26-64(50-62)88-48-46-86-43-33-60(34-44-86)58-29-39-84(40-30-58)36-20-18-12-2/h21-34,37-44,49-52H,11-20,35-36,45-48H2,1-10H3/q+2/b69-51-,70-52-,71-51-,72-52-,75-73-,76-73-,77-74-,78-74-.
What are the key properties of 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin?
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin has a molecular weight of 1169.62 g/mol, XLogP of 17.38, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-5-[3-[2-[4-(1-pentylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethoxy]phenyl]-15-[3-[2-[4-(1-pentyl-4-pyridinylidene)-1-pyridinyl]ethoxy]phenyl]porphyrin is sourced from PubChem (CID 101203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).