2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin

C44H20Cl8N4 — CID 87154624

IUPAC2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin
SMILESClc1cccc(Cl)c1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6c(Cl)cccc6Cl)C1=N2)C(c1c(Cl)cccc1Cl)=C5c1c(Cl)cccc1Cl)C=C4)C=C3
InChIInChI=1S/C44H20Cl8N4/c45-27-5-1-6-28(46)36(27)26-19-25-18-23-14-13-21(53-23)17-22-15-16-24(54-22)20-35-40(37-29(47)7-2-8-30(37)48)41(38-31(49)9-3-10-32(38)50)44(56-35)42(43(26)55-25)39-33(51)11-4-12-34(39)52/h1-20H/b21-17-,22-17-,23-18-,24-20-,25-18-,35-20-,43-42-,44-42-
InChIKeyIKRNTQWUSIIVAG-YETVPZGYSA-N
MW888.30 g/mol
LogP14.92
Rot. Bonds4

About 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin

2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin (PubChem CID 87154624) has the molecular formula C44H20Cl8N4 and a molecular weight of 888.30 g/mol. Its IUPAC name is 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin
PubChem CID87154624
Molecular FormulaC44H20Cl8N4
Molecular Weight888.30 g/mol
Exact Mass883.92
IUPAC Name2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin
SMILESClc1cccc(Cl)c1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6c(Cl)cccc6Cl)C1=N2)C(c1c(Cl)cccc1Cl)=C5c1c(Cl)cccc1Cl)C=C4)C=C3
InChIInChI=1S/C44H20Cl8N4/c45-27-5-1-6-28(46)36(27)26-19-25-18-23-14-13-21(53-23)17-22-15-16-24(54-22)20-35-40(37-29(47)7-2-8-30(37)48)41(38-31(49)9-3-10-32(38)50)44(56-35)42(43(26)55-25)39-33(51)11-4-12-34(39)52/h1-20H/b21-17-,22-17-,23-18-,24-20-,25-18-,35-20-,43-42-,44-42-
InChIKeyIKRNTQWUSIIVAG-YETVPZGYSA-N
XLogP14.92
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.30
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin?
The IUPAC name of 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin (CID 87154624) is 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin.
What is the SMILES notation for 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin?
The canonical SMILES for 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin is Clc1cccc(Cl)c1C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/c6c(Cl)cccc6Cl)C1=N2)C(c1c(Cl)cccc1Cl)=C5c1c(Cl)cccc1Cl)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin?
The InChIKey is IKRNTQWUSIIVAG-YETVPZGYSA-N. The full InChI is InChI=1S/C44H20Cl8N4/c45-27-5-1-6-28(46)36(27)26-19-25-18-23-14-13-21(53-23)17-22-15-16-24(54-22)20-35-40(37-29(47)7-2-8-30(37)48)41(38-31(49)9-3-10-32(38)50)44(56-35)42(43(26)55-25)39-33(51)11-4-12-34(39)52/h1-20H/b21-17-,22-17-,23-18-,24-20-,25-18-,35-20-,43-42-,44-42-.
What are the key properties of 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin?
2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin has a molecular weight of 888.30 g/mol, XLogP of 14.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrakis(2,6-dichlorophenyl)porphyrin is sourced from PubChem (CID 87154624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).