Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride

C56H38AlClN8O4 — CID 71310059

IUPAC—
SMILES[Cl-].c1ccc(Oc2ccc3c4[nH]c([nH]c5c6ccc(Oc7ccccc7)cc6c6[nH]c7[nH]c([nH]c8c9ccc(Oc%10ccccc%10)cc9c([nH]4)n8[Al+]n56)c4cc(Oc5ccccc5)ccc74)c3c2)cc1
InChIInChI=1S/C56H38N8O4.Al.ClH/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;;/h1-32,57,60-64H;;1H/q-2;+3;/p-1
InChIKeySFCUJHGXZOTDCG-UHFFFAOYSA-M
MW949.41 g/mol
LogP11.71
Rot. Bonds8

About Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride

Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride (PubChem CID 71310059) has the molecular formula C56H38AlClN8O4 and a molecular weight of 949.41 g/mol.

Molecular Properties

Compound NameAluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride
PubChem CID71310059
Molecular FormulaC56H38AlClN8O4
Molecular Weight949.41 g/mol
Exact Mass948.25
IUPAC Name—
SMILES[Cl-].c1ccc(Oc2ccc3c4[nH]c([nH]c5c6ccc(Oc7ccccc7)cc6c6[nH]c7[nH]c([nH]c8c9ccc(Oc%10ccccc%10)cc9c([nH]4)n8[Al+]n56)c4cc(Oc5ccccc5)ccc74)c3c2)cc1
InChIInChI=1S/C56H38N8O4.Al.ClH/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;;/h1-32,57,60-64H;;1H/q-2;+3;/p-1
InChIKeySFCUJHGXZOTDCG-UHFFFAOYSA-M
XLogP11.71
TPSA140.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.41
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride 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 Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride?
The IUPAC name of Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride (CID 71310059) is not available.
What is the SMILES notation for Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride?
The canonical SMILES for Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride is [Cl-].c1ccc(Oc2ccc3c4[nH]c([nH]c5c6ccc(Oc7ccccc7)cc6c6[nH]c7[nH]c([nH]c8c9ccc(Oc%10ccccc%10)cc9c([nH]4)n8[Al+]n56)c4cc(Oc5ccccc5)ccc74)c3c2)cc1.
What is the InChIKey of Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride?
The InChIKey is SFCUJHGXZOTDCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H38N8O4.Al.ClH/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;;/h1-32,57,60-64H;;1H/q-2;+3;/p-1.
What are the key properties of Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride?
Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride has a molecular weight of 949.41 g/mol, XLogP of 11.71, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride is sourced from PubChem (CID 71310059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).