3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

C58H76N4O2 — CID 91394215

IUPAC3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESCCCCCCCCCCCCCC1=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc([nH]2)C(CCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc1[nH]2
InChIInChI=1S/C58H76N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,59-64H,3-24,31-32H2,1-2H3
InChIKeyQGIUAECACOWOHH-UHFFFAOYSA-N
MW861.27 g/mol
LogP13.02
Rot. Bonds26

About 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (PubChem CID 91394215) has the molecular formula C58H76N4O2 and a molecular weight of 861.27 g/mol. Its IUPAC name is 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
PubChem CID91394215
Molecular FormulaC58H76N4O2
Molecular Weight861.27 g/mol
Exact Mass860.60
IUPAC Name3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESCCCCCCCCCCCCCC1=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc([nH]2)C(CCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc1[nH]2
InChIInChI=1S/C58H76N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,59-64H,3-24,31-32H2,1-2H3
InChIKeyQGIUAECACOWOHH-UHFFFAOYSA-N
XLogP13.02
TPSA103.62 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.27
LogP ≤ 513.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,10-di(tridecyl)-21,22,23,24-tetrahydroporphyrin
CID 91376378
S-[4-[10,20-diheptyl-15-(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] ethanethioate
CID 90800474
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
3-(2-decyl-1-benzofuran-5-yl)phenol
CID 102136549
benzene-1,3-diol;4-dodecylphenol
CID 159325714
benzene-1,3-diol;4-nonylphenol
CID 159380657
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
5,10,15,20-tetrakis(2-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91023938
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
2-methyl-5-nonylphenol;3-nonylphenol
CID 19003711
3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368038

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (CID 91394215) is 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is CCCCCCCCCCCCCC1=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc([nH]2)C(CCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2cccc(O)c2)c2ccc1[nH]2.
What is the InChIKey of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The InChIKey is QGIUAECACOWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-31-47-49-33-37-53(59-49)57(43-27-25-29-45(63)41-43)55-39-35-51(61-55)48(32-24-22-20-18-16-14-12-10-8-6-4-2)52-36-40-56(62-52)58(54-38-34-50(47)60-54)44-28-26-30-46(64)42-44/h25-30,33-42,59-64H,3-24,31-32H2,1-2H3.
What are the key properties of 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol has a molecular weight of 861.27 g/mol, XLogP of 13.02, 26 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-hydroxyphenyl)-10,20-di(tridecyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 91394215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).