3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol

C44H36N4O4 — CID 87780346

IUPAC3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol
SMILESOc1cccc(/C2=C3\CC/C(=C(\c4cccc(O)c4)C4=N/C(=C(/c5cccc(O)c5)C5CCC(N5)/C(c5cccc(O)c5)=C5/C=CC2=N5)C=C4)N3)c1
InChIInChI=1S/C44H36N4O4/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/h1-13,15,18,20-24,34,36,46-47,49-52H,14,16-17,19H2/b41-33-,42-37-,43-38-,44-39-
InChIKeyBEFGTMBBQLKQRP-FNRXMWTKSA-N
MW684.80 g/mol
LogP7.99
Rot. Bonds4

About 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol

3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol (PubChem CID 87780346) has the molecular formula C44H36N4O4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol
PubChem CID87780346
Molecular FormulaC44H36N4O4
Molecular Weight684.80 g/mol
Exact Mass684.27
IUPAC Name3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol
SMILESOc1cccc(/C2=C3\CC/C(=C(\c4cccc(O)c4)C4=N/C(=C(/c5cccc(O)c5)C5CCC(N5)/C(c5cccc(O)c5)=C5/C=CC2=N5)C=C4)N3)c1
InChIInChI=1S/C44H36N4O4/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/h1-13,15,18,20-24,34,36,46-47,49-52H,14,16-17,19H2/b41-33-,42-37-,43-38-,44-39-
InChIKeyBEFGTMBBQLKQRP-FNRXMWTKSA-N
XLogP7.99
TPSA129.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 57.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol (CID 87780346) is 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol is Oc1cccc(/C2=C3\CC/C(=C(\c4cccc(O)c4)C4=N/C(=C(/c5cccc(O)c5)C5CCC(N5)/C(c5cccc(O)c5)=C5/C=CC2=N5)C=C4)N3)c1.
What is the InChIKey of 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol?
The InChIKey is BEFGTMBBQLKQRP-FNRXMWTKSA-N. The full InChI is InChI=1S/C44H36N4O4/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/h1-13,15,18,20-24,34,36,46-47,49-52H,14,16-17,19H2/b41-33-,42-37-,43-38-,44-39-.
What are the key properties of 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol?
3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol has a molecular weight of 684.80 g/mol, XLogP of 7.99, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,10Z,14Z,19Z)-10,15,20-tris(3-hydroxyphenyl)-1,2,3,4,12,13,21,23-octahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 87780346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).