3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol

C44H34N4O4 — CID 90976358

IUPAC3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol
SMILESOc1cccc(C2=C3CCC(=C(c4cccc(O)c4)c4ccc([nH]4)C(c4cccc(O)c4)=c4ccc([nH]4)=C(c4cccc(O)c4)c4ccc2[nH]4)N3)c1
InChIInChI=1S/C44H34N4O4/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/h1-17,19,21-24,45-52H,18,20H2
InChIKeyWALXSOLEZAQBBL-UHFFFAOYSA-N
MW682.78 g/mol
LogP6.90
Rot. Bonds4

About 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol

3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol (PubChem CID 90976358) has the molecular formula C44H34N4O4 and a molecular weight of 682.78 g/mol. Its IUPAC name is 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol
PubChem CID90976358
Molecular FormulaC44H34N4O4
Molecular Weight682.78 g/mol
Exact Mass682.26
IUPAC Name3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol
SMILESOc1cccc(C2=C3CCC(=C(c4cccc(O)c4)c4ccc([nH]4)C(c4cccc(O)c4)=c4ccc([nH]4)=C(c4cccc(O)c4)c4ccc2[nH]4)N3)c1
InChIInChI=1S/C44H34N4O4/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/h1-17,19,21-24,45-52H,18,20H2
InChIKeyWALXSOLEZAQBBL-UHFFFAOYSA-N
XLogP6.90
TPSA140.32 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 56.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol (CID 90976358) is 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol is Oc1cccc(C2=C3CCC(=C(c4cccc(O)c4)c4ccc([nH]4)C(c4cccc(O)c4)=c4ccc([nH]4)=C(c4cccc(O)c4)c4ccc2[nH]4)N3)c1.
What is the InChIKey of 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The InChIKey is WALXSOLEZAQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O4/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/h1-17,19,21-24,45-52H,18,20H2.
What are the key properties of 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol has a molecular weight of 682.78 g/mol, XLogP of 6.90, 4 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,15,20-tris(3-hydroxyphenyl)-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 90976358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).