3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

C44H32N4O4 — CID 54566491

IUPAC3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1cccc(C2=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc([nH]3)C(c3cccc(O)c3)=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-24,45-52H
InChIKeyHCNNZWKIHZUMHS-UHFFFAOYSA-N
MW680.76 g/mol
LogP5.12
Rot. Bonds4

About 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol

3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (PubChem CID 54566491) has the molecular formula C44H32N4O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
PubChem CID54566491
Molecular FormulaC44H32N4O4
Molecular Weight680.76 g/mol
Exact Mass680.24
IUPAC Name3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
SMILESOc1cccc(C2=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc([nH]3)C(c3cccc(O)c3)=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc2[nH]3)c1
InChIInChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-24,45-52H
InChIKeyHCNNZWKIHZUMHS-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 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol (CID 54566491) is 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is Oc1cccc(C2=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc([nH]3)C(c3cccc(O)c3)=c3ccc([nH]3)=C(c3cccc(O)c3)c3ccc2[nH]3)c1.
What is the InChIKey of 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
The InChIKey is HCNNZWKIHZUMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-24,45-52H.
What are the key properties of 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol?
3-[10,15,20-tris(3-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 3-[10,15,20-tris(3-hydroxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 54566491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).