5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin

C97H139N5O3 — CID 91296549

IUPAC5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C97H139N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-103-83-58-52-79(53-59-83)94-86-64-66-88(99-86)95(80-54-60-84(61-55-80)104-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-68-70-92(101-90)97(82-72-74-98-75-73-82)93-71-69-91(102-93)96(89-67-65-87(94)100-89)81-56-62-85(63-57-81)105-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,99-102H,4-51,76-78H2,1-3H3
InChIKeyCPFJOXAFGJOWFE-UHFFFAOYSA-N
MW1423.21 g/mol
LogP25.62
Rot. Bonds58

About 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91296549) has the molecular formula C97H139N5O3 and a molecular weight of 1423.21 g/mol. Its IUPAC name is 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID91296549
Molecular FormulaC97H139N5O3
Molecular Weight1423.21 g/mol
Exact Mass1422.09
IUPAC Name5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C97H139N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-103-83-58-52-79(53-59-83)94-86-64-66-88(99-86)95(80-54-60-84(61-55-80)104-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-68-70-92(101-90)97(82-72-74-98-75-73-82)93-71-69-91(102-93)96(89-67-65-87(94)100-89)81-56-62-85(63-57-81)105-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,99-102H,4-51,76-78H2,1-3H3
InChIKeyCPFJOXAFGJOWFE-UHFFFAOYSA-N
XLogP25.62
TPSA103.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.21
LogP ≤ 525.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin 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 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin (CID 91296549) is 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin is CCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is CPFJOXAFGJOWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H139N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-76-103-83-58-52-79(53-59-83)94-86-64-66-88(99-86)95(80-54-60-84(61-55-80)104-77-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)90-68-70-92(101-90)97(82-72-74-98-75-73-82)93-71-69-91(102-93)96(89-67-65-87(94)100-89)81-56-62-85(63-57-81)105-78-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-75,99-102H,4-51,76-78H2,1-3H3.
What are the key properties of 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1423.21 g/mol, XLogP of 25.62, 58 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-octadecoxyphenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91296549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).