4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane

C46H50N4O6 — CID 143961271

IUPAC4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
SMILESCC.CCCCCCc1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(CCCC)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc1[nH]4)[C@@H](O)[C@H]3O)C=C2
InChIInChI=1S/C44H44N4O6.C2H6/c1-3-5-7-8-10-29-31-19-22-34(45-31)37(25-11-15-27(16-12-25)43(51)52)35-23-21-33(47-35)30(9-6-4-2)39-41(49)42(50)40(48-39)38(36-24-20-32(29)46-36)26-13-17-28(18-14-26)44(53)54;1-2/h11-24,41-42,46-47,49-50H,3-10H2,1-2H3,(H,51,52)(H,53,54);1-2H3/b31-29-,32-29-,33-30-,37-34-,37-35-,38-36-,39-30-,40-38-;/t41-,42+;/m0./s1
InChIKeyIXPVGYMXWQZZQM-KKMILMJTSA-N
MW754.93 g/mol
LogP10.47
Rot. Bonds12

About 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane

4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane (PubChem CID 143961271) has the molecular formula C46H50N4O6 and a molecular weight of 754.93 g/mol. Its IUPAC name is 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
PubChem CID143961271
Molecular FormulaC46H50N4O6
Molecular Weight754.93 g/mol
Exact Mass754.37
IUPAC Name4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
SMILESCC.CCCCCCc1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(CCCC)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc1[nH]4)[C@@H](O)[C@H]3O)C=C2
InChIInChI=1S/C44H44N4O6.C2H6/c1-3-5-7-8-10-29-31-19-22-34(45-31)37(25-11-15-27(16-12-25)43(51)52)35-23-21-33(47-35)30(9-6-4-2)39-41(49)42(50)40(48-39)38(36-24-20-32(29)46-36)26-13-17-28(18-14-26)44(53)54;1-2/h11-24,41-42,46-47,49-50H,3-10H2,1-2H3,(H,51,52)(H,53,54);1-2H3/b31-29-,32-29-,33-30-,37-34-,37-35-,38-36-,39-30-,40-38-;/t41-,42+;/m0./s1
InChIKeyIXPVGYMXWQZZQM-KKMILMJTSA-N
XLogP10.47
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 510.47
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)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
5,20-bis(3-hydroxyphenyl)-3-methyl-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2-ol
CID 174024691
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
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
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021

Frequently Asked Questions

What is the IUPAC name of 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane?
The IUPAC name of 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) is 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane.
What is the SMILES notation for 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane?
The canonical SMILES for 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane is CC.CCCCCCc1c2nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(CCCC)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc1[nH]4)[C@@H](O)[C@H]3O)C=C2.
What is the InChIKey of 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane?
The InChIKey is IXPVGYMXWQZZQM-KKMILMJTSA-N. The full InChI is InChI=1S/C44H44N4O6.C2H6/c1-3-5-7-8-10-29-31-19-22-34(45-31)37(25-11-15-27(16-12-25)43(51)52)35-23-21-33(47-35)30(9-6-4-2)39-41(49)42(50)40(48-39)38(36-24-20-32(29)46-36)26-13-17-28(18-14-26)44(53)54;1-2/h11-24,41-42,46-47,49-50H,3-10H2,1-2H3,(H,51,52)(H,53,54);1-2H3/b31-29-,32-29-,33-30-,37-34-,37-35-,38-36-,39-30-,40-38-;/t41-,42+;/m0./s1.
What are the key properties of 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane?
4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane has a molecular weight of 754.93 g/mol, XLogP of 10.47, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane is sourced from PubChem (CID 143961271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).