4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

C44H32N4O4 — CID 54388995

IUPAC4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H32N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-52H
InChIKeyKHFOSRSKPRKNQD-UHFFFAOYSA-N
MW680.76 g/mol
LogP5.12
Rot. Bonds4

About 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (PubChem CID 54388995) has the molecular formula C44H32N4O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
PubChem CID54388995
Molecular FormulaC44H32N4O4
Molecular Weight680.76 g/mol
Exact Mass680.24
IUPAC Name4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H32N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-52H
InChIKeyKHFOSRSKPRKNQD-UHFFFAOYSA-N
XLogP5.12
TPSA144.08 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 55.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (CID 54388995) is 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is Oc1ccc(C2=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc([nH]3)C(c3ccc(O)cc3)=c3ccc([nH]3)=C(c3ccc(O)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The InChIKey is KHFOSRSKPRKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45-52H.
What are the key properties of 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol has a molecular weight of 680.76 g/mol, XLogP of 5.12, 4 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 54388995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).