5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol

C37H26N4O6 — CID 136714961

IUPAC5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C37H26N4O6/c42-21-9-18(10-22(43)15-21)35-29-3-1-27(38-29)28-2-4-30(39-28)36(19-11-23(44)16-24(45)12-19)32-6-8-34(41-32)37(33-7-5-31(35)40-33)20-13-25(46)17-26(47)14-20/h1-17,38,40-47H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyZITUXAPGKCCJHB-BXDIYPIMSA-N
MW622.64 g/mol
LogP7.93
Rot. Bonds3

About 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol

5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol (PubChem CID 136714961) has the molecular formula C37H26N4O6 and a molecular weight of 622.64 g/mol. Its IUPAC name is 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
PubChem CID136714961
Molecular FormulaC37H26N4O6
Molecular Weight622.64 g/mol
Exact Mass622.19
IUPAC Name5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
SMILESOc1cc(O)cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc2[nH]4)C=C3)c1
InChIInChI=1S/C37H26N4O6/c42-21-9-18(10-22(43)15-21)35-29-3-1-27(38-29)28-2-4-30(39-28)36(19-11-23(44)16-24(45)12-19)32-6-8-34(41-32)37(33-7-5-31(35)40-33)20-13-25(46)17-26(47)14-20/h1-17,38,40-47H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyZITUXAPGKCCJHB-BXDIYPIMSA-N
XLogP7.93
TPSA181.64 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 57.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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Related Compounds

platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135469238
2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 86280290
5,10,15-tris(3,4,5-trifluorophenyl)-22,23-dihydro-21H-corrin
CID 136825566
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
copper;4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175008074
4-[10,15,20-tris(4-bromophenyl)-21,23-dihydroporphyrin-5-yl]phenol;zinc
CID 175076695
copper;5,10,15,20-tetrakis(3,5-dichlorophenyl)-21,23-dihydroporphyrin
CID 174944569
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933

Frequently Asked Questions

What is the IUPAC name of 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol?
The IUPAC name of 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol (CID 136714961) is 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol?
The canonical SMILES for 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol is Oc1cc(O)cc(-c2c3nc(c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc2[nH]4)C=C3)c1.
What is the InChIKey of 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol?
The InChIKey is ZITUXAPGKCCJHB-BXDIYPIMSA-N. The full InChI is InChI=1S/C37H26N4O6/c42-21-9-18(10-22(43)15-21)35-29-3-1-27(38-29)28-2-4-30(39-28)36(19-11-23(44)16-24(45)12-19)32-6-8-34(41-32)37(33-7-5-31(35)40-33)20-13-25(46)17-26(47)14-20/h1-17,38,40-47H/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-.
What are the key properties of 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol?
5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol has a molecular weight of 622.64 g/mol, XLogP of 7.93, 3 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136714961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).