5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin

C64H68N4O4 — CID 87302977

IUPAC5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
SMILESCCCCCCCCCCCOc1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC1=N2
InChIInChI=1S/C64H68N4O4/c1-5-9-10-11-12-13-14-15-18-41-72-60-29-17-16-28-51(60)64-58-36-34-56(67-58)62(46-23-20-26-49(43-46)70-39-7-3)54-32-30-52(65-54)61(45-22-19-25-48(42-45)69-38-6-2)53-31-33-55(66-53)63(57-35-37-59(64)68-57)47-24-21-27-50(44-47)71-40-8-4/h16-17,19-37,42-44H,5-15,18,38-41H2,1-4H3/b61-52-,61-53-,62-54-,62-56-,63-55-,63-57-,64-58-,64-59-
InChIKeyKWJWGADQFHISTC-ZZMSYOOESA-N
MW957.27 g/mol
LogP15.96
Rot. Bonds24

About 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin

5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin (PubChem CID 87302977) has the molecular formula C64H68N4O4 and a molecular weight of 957.27 g/mol. Its IUPAC name is 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin.

Molecular Properties

Compound Name5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
PubChem CID87302977
Molecular FormulaC64H68N4O4
Molecular Weight957.27 g/mol
Exact Mass956.52
IUPAC Name5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
SMILESCCCCCCCCCCCOc1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC1=N2
InChIInChI=1S/C64H68N4O4/c1-5-9-10-11-12-13-14-15-18-41-72-60-29-17-16-28-51(60)64-58-36-34-56(67-58)62(46-23-20-26-49(43-46)70-39-7-3)54-32-30-52(65-54)61(45-22-19-25-48(42-45)69-38-6-2)53-31-33-55(66-53)63(57-35-37-59(64)68-57)47-24-21-27-50(44-47)71-40-8-4/h16-17,19-37,42-44H,5-15,18,38-41H2,1-4H3/b61-52-,61-53-,62-54-,62-56-,63-55-,63-57-,64-58-,64-59-
InChIKeyKWJWGADQFHISTC-ZZMSYOOESA-N
XLogP15.96
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin?
The IUPAC name of 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin (CID 87302977) is 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin.
What is the SMILES notation for 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin?
The canonical SMILES for 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin is CCCCCCCCCCCOc1ccccc1/C1=C2\C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC(=N2)/C(c2cccc(OCCC)c2)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin?
The InChIKey is KWJWGADQFHISTC-ZZMSYOOESA-N. The full InChI is InChI=1S/C64H68N4O4/c1-5-9-10-11-12-13-14-15-18-41-72-60-29-17-16-28-51(60)64-58-36-34-56(67-58)62(46-23-20-26-49(43-46)70-39-7-3)54-32-30-52(65-54)61(45-22-19-25-48(42-45)69-38-6-2)53-31-33-55(66-53)63(57-35-37-59(64)68-57)47-24-21-27-50(44-47)71-40-8-4/h16-17,19-37,42-44H,5-15,18,38-41H2,1-4H3/b61-52-,61-53-,62-54-,62-56-,63-55-,63-57-,64-58-,64-59-.
What are the key properties of 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin?
5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin has a molecular weight of 957.27 g/mol, XLogP of 15.96, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin is sourced from PubChem (CID 87302977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).