4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol

C44H34N4O4 — CID 3001854

IUPAC4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol
SMILESOc1ccc(/C2=C3\C=CC(N3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)C3C=C/C(=C(\c4ccc(O)cc4)c4ccc2[nH]4)N3)cc1
InChIInChI=1S/C44H34N4O4/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/h1-24,33,38,45-52H/b41-34-,42-35-,43-36-,44-40-
InChIKeyJBQVHRUUQNNRCJ-HCVUDOQSSA-N
MW682.78 g/mol
LogP5.85
Rot. Bonds4

About 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol

4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol (PubChem CID 3001854) has the molecular formula C44H34N4O4 and a molecular weight of 682.78 g/mol. Its IUPAC name is 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol
PubChem CID3001854
Molecular FormulaC44H34N4O4
Molecular Weight682.78 g/mol
Exact Mass682.26
IUPAC Name4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol
SMILESOc1ccc(/C2=C3\C=CC(N3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)C3C=C/C(=C(\c4ccc(O)cc4)c4ccc2[nH]4)N3)cc1
InChIInChI=1S/C44H34N4O4/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/h1-24,33,38,45-52H/b41-34-,42-35-,43-36-,44-40-
InChIKeyJBQVHRUUQNNRCJ-HCVUDOQSSA-N
XLogP5.85
TPSA136.56 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 55.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol (CID 3001854) is 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol is Oc1ccc(/C2=C3\C=CC(N3)/C(c3ccc(O)cc3)=c3/cc/c([nH]3)=C(\c3ccc(O)cc3)C3C=C/C(=C(\c4ccc(O)cc4)c4ccc2[nH]4)N3)cc1.
What is the InChIKey of 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
The InChIKey is JBQVHRUUQNNRCJ-HCVUDOQSSA-N. The full InChI is InChI=1S/C44H34N4O4/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/h1-24,33,38,45-52H/b41-34-,42-35-,43-36-,44-40-.
What are the key properties of 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol?
4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol has a molecular weight of 682.78 g/mol, XLogP of 5.85, 4 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol is sourced from PubChem (CID 3001854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).