chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C56H42Cl3N5O6 — CID 159524176

About chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 159524176) has the molecular formula C56H42Cl3N5O6 and a molecular weight of 987.34 g/mol. Its IUPAC name is chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

• Compound Name: chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• PubChem CID: 159524176
• Molecular Formula: C56H42Cl3N5O6
• Molecular Weight: 987.34 g/mol
• Exact Mass: 985.22
• IUPAC Name: chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• SMILES: ClC(Cl)Cl.O=Cc1ccc(O)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.c1cc[nH]c1
• InChI: InChI=1S/C44H30N4O4.C7H6O2.C4H5N.CHCl3/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;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;2-1(3)4/h1-24,45,48-52H;1-5,9H;1-5H;1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: MCEJHZZGSMEGMX-NBICUONBSA-N
• XLogP: 14.35
• TPSA: 191.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.34
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The IUPAC name of chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 159524176) is chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

What is the SMILES notation for chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The canonical SMILES for chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is ClC(Cl)Cl.O=Cc1ccc(O)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.c1cc[nH]c1.

What is the InChIKey of chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The InChIKey is MCEJHZZGSMEGMX-NBICUONBSA-N. The full InChI is InChI=1S/C44H30N4O4.C7H6O2.C4H5N.CHCl3/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;8-5-6-1-3-7(9)4-2-6;1-2-4-5-3-1;2-1(3)4/h1-24,45,48-52H;1-5,9H;1-5H;1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.

What are the key properties of chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 987.34 g/mol, XLogP of 14.35, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;4-hydroxybenzaldehyde;1H-pyrrole;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 159524176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).