2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C44H30N4O4 — CID 135474844

IUPAC2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccccc1-c1c2nc(c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3nc(c(-c4ccccc4O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H30N4O4/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51/h1-24,45,48-52H/b41-29-,41-30-,42-31-,42-33-,43-32-,43-34-,44-35-,44-36-
InChIKeyRHBJMYOTXIENOZ-PABOUGRJSA-N
MW678.75 g/mol
LogP10.15
Rot. Bonds4

About 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135474844) has the molecular formula C44H30N4O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135474844
Molecular FormulaC44H30N4O4
Molecular Weight678.75 g/mol
Exact Mass678.23
IUPAC Name2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccccc1-c1c2nc(c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3nc(c(-c4ccccc4O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C44H30N4O4/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51/h1-24,45,48-52H/b41-29-,41-30-,42-31-,42-33-,43-32-,43-34-,44-35-,44-36-
InChIKeyRHBJMYOTXIENOZ-PABOUGRJSA-N
XLogP10.15
TPSA138.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 510.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135474844) is 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1ccccc1-c1c2nc(c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3nc(c(-c4ccccc4O)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is RHBJMYOTXIENOZ-PABOUGRJSA-N. The full InChI is InChI=1S/C44H30N4O4/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51/h1-24,45,48-52H/b41-29-,41-30-,42-31-,42-33-,43-32-,43-34-,44-35-,44-36-.
What are the key properties of 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 678.75 g/mol, XLogP of 10.15, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135474844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).