zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide

C72H116N4Zn — CID 11159087

IUPACzinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
SMILESCCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([n-]3)c(C(CCCCCC)CCCCCC)c3nc(c(C(CCCCCC)CCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C72H116N4.Zn/c1-9-17-25-33-41-57(42-34-26-18-10-2)69-61-49-51-63(73-61)70(58(43-35-27-19-11-3)44-36-28-20-12-4)65-53-55-67(75-65)72(60(47-39-31-23-15-7)48-40-32-24-16-8)68-56-54-66(76-68)71(64-52-50-62(69)74-64)59(45-37-29-21-13-5)46-38-30-22-14-6;/h49-60H,9-48H2,1-8H3;/q-2;+2/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;
InChIKeyDTCJGOALRIRJNQ-YHWFFDSRSA-N
MW1103.14 g/mol
LogP24.01
Rot. Bonds44

About zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide

zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide (PubChem CID 11159087) has the molecular formula C72H116N4Zn and a molecular weight of 1103.14 g/mol. Its IUPAC name is zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
PubChem CID11159087
Molecular FormulaC72H116N4Zn
Molecular Weight1103.14 g/mol
Exact Mass1100.85
IUPAC Namezinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
SMILESCCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([n-]3)c(C(CCCCCC)CCCCCC)c3nc(c(C(CCCCCC)CCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C72H116N4.Zn/c1-9-17-25-33-41-57(42-34-26-18-10-2)69-61-49-51-63(73-61)70(58(43-35-27-19-11-3)44-36-28-20-12-4)65-53-55-67(75-65)72(60(47-39-31-23-15-7)48-40-32-24-16-8)68-56-54-66(76-68)71(64-52-50-62(69)74-64)59(45-37-29-21-13-5)46-38-30-22-14-6;/h49-60H,9-48H2,1-8H3;/q-2;+2/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;
InChIKeyDTCJGOALRIRJNQ-YHWFFDSRSA-N
XLogP24.01
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.14
LogP ≤ 524.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc [4-[10,15,20-tri(tridecan-7-yl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15975457
5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin
CID 16742253
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
4,6-dimethoxy-5-[(6R)-tridecan-6-yl]pyrimidine
CID 166688598
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
2-methylsulfanyl-4-tridecan-7-ylpyrimidine
CID 155462393
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737

Frequently Asked Questions

What is the IUPAC name of zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide?
The IUPAC name of zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide (CID 11159087) is zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide is CCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([n-]3)c(C(CCCCCC)CCCCCC)c3nc(c(C(CCCCCC)CCCCCC)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide?
The InChIKey is DTCJGOALRIRJNQ-YHWFFDSRSA-N. The full InChI is InChI=1S/C72H116N4.Zn/c1-9-17-25-33-41-57(42-34-26-18-10-2)69-61-49-51-63(73-61)70(58(43-35-27-19-11-3)44-36-28-20-12-4)65-53-55-67(75-65)72(60(47-39-31-23-15-7)48-40-32-24-16-8)68-56-54-66(76-68)71(64-52-50-62(69)74-64)59(45-37-29-21-13-5)46-38-30-22-14-6;/h49-60H,9-48H2,1-8H3;/q-2;+2/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;.
What are the key properties of zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide?
zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide has a molecular weight of 1103.14 g/mol, XLogP of 24.01, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide is sourced from PubChem (CID 11159087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).