(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol

C58H76N4O4 — CID 138494259

IUPAC(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
SMILESCCCCCCCCCCCCCc1c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)C(O)[C@H]3O)C=C2
InChIInChI=1S/C58H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-45-47-33-36-50(59-47)53(41-27-25-29-43(63)39-41)51-37-35-49(61-51)46(32-24-22-20-18-16-14-12-10-8-6-4-2)55-57(65)58(66)56(62-55)54(52-38-34-48(45)60-52)42-28-26-30-44(64)40-42/h25-30,33-40,57-58,60-61,63-66H,3-24,31-32H2,1-2H3/b47-45-,48-45-,49-46-,53-50-,53-51-,54-52-,55-46-,56-54-/t57-,58?/m0/s1
InChIKeyBXNKKSFBNPSAOB-LQTHNMSPSA-N
MW893.27 g/mol
LogP15.70
Rot. Bonds26

About (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol

(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol (PubChem CID 138494259) has the molecular formula C58H76N4O4 and a molecular weight of 893.27 g/mol. Its IUPAC name is (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol.

Molecular Properties

Compound Name(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
PubChem CID138494259
Molecular FormulaC58H76N4O4
Molecular Weight893.27 g/mol
Exact Mass892.59
IUPAC Name(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
SMILESCCCCCCCCCCCCCc1c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)C(O)[C@H]3O)C=C2
InChIInChI=1S/C58H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-45-47-33-36-50(59-47)53(41-27-25-29-43(63)39-41)51-37-35-49(61-51)46(32-24-22-20-18-16-14-12-10-8-6-4-2)55-57(65)58(66)56(62-55)54(52-38-34-48(45)60-52)42-28-26-30-44(64)40-42/h25-30,33-40,57-58,60-61,63-66H,3-24,31-32H2,1-2H3/b47-45-,48-45-,49-46-,53-50-,53-51-,54-52-,55-46-,56-54-/t57-,58?/m0/s1
InChIKeyBXNKKSFBNPSAOB-LQTHNMSPSA-N
XLogP15.70
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.27
LogP ≤ 515.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol
CID 174024691
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
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
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
CID 71260780
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
5,10,15-triheptyl-20-[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
CID 177397353
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230

Frequently Asked Questions

What is the IUPAC name of (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?
The IUPAC name of (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol (CID 138494259) is (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol.
What is the SMILES notation for (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?
The canonical SMILES for (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol is CCCCCCCCCCCCCc1c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc(c(-c4cccc(O)c4)c4ccc1[nH]4)C(O)[C@H]3O)C=C2.
What is the InChIKey of (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?
The InChIKey is BXNKKSFBNPSAOB-LQTHNMSPSA-N. The full InChI is InChI=1S/C58H76N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-45-47-33-36-50(59-47)53(41-27-25-29-43(63)39-41)51-37-35-49(61-51)46(32-24-22-20-18-16-14-12-10-8-6-4-2)55-57(65)58(66)56(62-55)54(52-38-34-48(45)60-52)42-28-26-30-44(64)40-42/h25-30,33-40,57-58,60-61,63-66H,3-24,31-32H2,1-2H3/b47-45-,48-45-,49-46-,53-50-,53-51-,54-52-,55-46-,56-54-/t57-,58?/m0/s1.
What are the key properties of (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol?
(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol has a molecular weight of 893.27 g/mol, XLogP of 15.70, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol is sourced from PubChem (CID 138494259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).