5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin

C76H94N12 — CID 136835572

IUPAC5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCc1c2nc(c(C3NC=CN3C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c5nc(c(CCCCCCC)c6ccc([nH]6)c(C6NC=CN6C)c6nc(c(CCCCCCC)c7ccc4[nH]7)C=C6)C=C5)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C76H94N12/c1-7-11-15-19-23-27-51-55-31-39-63(79-55)71(64-40-32-56(80-64)52(28-24-20-16-12-8-2)60-36-44-68(84-60)73(67-43-35-59(51)83-67)75-77-47-49-87(75)5)72-65-41-33-57(81-65)53(29-25-21-17-13-9-3)61-37-45-69(85-61)74(76-78-48-50-88(76)6)70-46-38-62(86-70)54(30-26-22-18-14-10-4)58-34-42-66(72)82-58/h31-50,75-79,81,84,86H,7-30H2,1-6H3/b55-51-,56-52-,57-53-,58-54-,59-51-,60-52-,61-53-,62-54-,71-63+,71-64+,72-65+,72-66+,73-67+,73-68+,74-69+,74-70+
InChIKeyWTLQDAPSZIYNJI-DKWVOSHWSA-N
MW1175.67 g/mol
LogP19.35
Rot. Bonds27

About 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin

5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin (PubChem CID 136835572) has the molecular formula C76H94N12 and a molecular weight of 1175.67 g/mol. Its IUPAC name is 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin
PubChem CID136835572
Molecular FormulaC76H94N12
Molecular Weight1175.67 g/mol
Exact Mass1174.77
IUPAC Name5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCCc1c2nc(c(C3NC=CN3C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c5nc(c(CCCCCCC)c6ccc([nH]6)c(C6NC=CN6C)c6nc(c(CCCCCCC)c7ccc4[nH]7)C=C6)C=C5)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C76H94N12/c1-7-11-15-19-23-27-51-55-31-39-63(79-55)71(64-40-32-56(80-64)52(28-24-20-16-12-8-2)60-36-44-68(84-60)73(67-43-35-59(51)83-67)75-77-47-49-87(75)5)72-65-41-33-57(81-65)53(29-25-21-17-13-9-3)61-37-45-69(85-61)74(76-78-48-50-88(76)6)70-46-38-62(86-70)54(30-26-22-18-14-10-4)58-34-42-66(72)82-58/h31-50,75-79,81,84,86H,7-30H2,1-6H3/b55-51-,56-52-,57-53-,58-54-,59-51-,60-52-,61-53-,62-54-,71-63+,71-64+,72-65+,72-66+,73-67+,73-68+,74-69+,74-70+
InChIKeyWTLQDAPSZIYNJI-DKWVOSHWSA-N
XLogP19.35
TPSA145.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.67
LogP ≤ 519.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin with MolForge

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Related Compounds

5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
CID 143961271
10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103

Frequently Asked Questions

What is the IUPAC name of 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin (CID 136835572) is 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin is CCCCCCCc1c2nc(c(C3NC=CN3C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c5nc(c(CCCCCCC)c6ccc([nH]6)c(C6NC=CN6C)c6nc(c(CCCCCCC)c7ccc4[nH]7)C=C6)C=C5)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin?
The InChIKey is WTLQDAPSZIYNJI-DKWVOSHWSA-N. The full InChI is InChI=1S/C76H94N12/c1-7-11-15-19-23-27-51-55-31-39-63(79-55)71(64-40-32-56(80-64)52(28-24-20-16-12-8-2)60-36-44-68(84-60)73(67-43-35-59(51)83-67)75-77-47-49-87(75)5)72-65-41-33-57(81-65)53(29-25-21-17-13-9-3)61-37-45-69(85-61)74(76-78-48-50-88(76)6)70-46-38-62(86-70)54(30-26-22-18-14-10-4)58-34-42-66(72)82-58/h31-50,75-79,81,84,86H,7-30H2,1-6H3/b55-51-,56-52-,57-53-,58-54-,59-51-,60-52-,61-53-,62-54-,71-63+,71-64+,72-65+,72-66+,73-67+,73-68+,74-69+,74-70+.
What are the key properties of 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin?
5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin has a molecular weight of 1175.67 g/mol, XLogP of 19.35, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136835572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).