5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol

C36H34N4O4 — CID 46888621

IUPAC5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cc(O)cc(O)c1)CC4(C)C)cc3-c1cc(O)cc(O)c1
InChIInChI=1S/C36H34N4O4/c1-35(2)17-23-11-31-30(20-7-27(43)16-28(44)8-20)10-22(38-31)14-34-36(3,4)18-24(40-34)12-32-29(9-21(37-32)13-33(35)39-23)19-5-25(41)15-26(42)6-19/h5-16,37-38,41-44H,17-18H2,1-4H3/b21-13-,22-14-,23-11-,24-12-,31-11-,32-12-,33-13-,34-14-
InChIKeyQQSQMSDZLRJULX-LFCVWLLZSA-N
MW586.69 g/mol
LogP7.51
Rot. Bonds2

About 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol

5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol (PubChem CID 46888621) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol
PubChem CID46888621
Molecular FormulaC36H34N4O4
Molecular Weight586.69 g/mol
Exact Mass586.26
IUPAC Name5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cc(O)cc(O)c1)CC4(C)C)cc3-c1cc(O)cc(O)c1
InChIInChI=1S/C36H34N4O4/c1-35(2)17-23-11-31-30(20-7-27(43)16-28(44)8-20)10-22(38-31)14-34-36(3,4)18-24(40-34)12-32-29(9-21(37-32)13-33(35)39-23)19-5-25(41)15-26(42)6-19/h5-16,37-38,41-44H,17-18H2,1-4H3/b21-13-,22-14-,23-11-,24-12-,31-11-,32-12-,33-13-,34-14-
InChIKeyQQSQMSDZLRJULX-LFCVWLLZSA-N
XLogP7.51
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

Temoporfin
CID 60751
3-[10,15,20-Tris(3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
CID 122877
4-[15-(4-Hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135409863
4-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135428027
5,10,15,20-Tetrakis(4-hydroxyphenyl)porphyrin
CID 135438030
3-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135481457
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
4-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135524769
5,15-Bis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11578252
3-(15-Phenyl-2,3,22,24-tetrahydroporphyrin-5-yl)phenol
CID 44590593
2-[3-[12-[3,5-Bis(2-hydroxyethoxy)phenyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-5-(2-hydroxyethoxy)phenoxy]ethanol
CID 46888620
(E)-3-(3,5-dihydroxyphenyl)-1-[12-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]prop-2-en-1-one
CID 46888629

Frequently Asked Questions

What is the IUPAC name of 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol?
The IUPAC name of 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol (CID 46888621) is 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol?
The canonical SMILES for 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cc(O)cc(O)c1)CC4(C)C)cc3-c1cc(O)cc(O)c1.
What is the InChIKey of 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol?
The InChIKey is QQSQMSDZLRJULX-LFCVWLLZSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-35(2)17-23-11-31-30(20-7-27(43)16-28(44)8-20)10-22(38-31)14-34-36(3,4)18-24(40-34)12-32-29(9-21(37-32)13-33(35)39-23)19-5-25(41)15-26(42)6-19/h5-16,37-38,41-44H,17-18H2,1-4H3/b21-13-,22-14-,23-11-,24-12-,31-11-,32-12-,33-13-,34-14-.
What are the key properties of 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol?
5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol has a molecular weight of 586.69 g/mol, XLogP of 7.51, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-(3,5-dihydroxyphenyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 46888621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).