5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde

C70H80N4O7 — CID 174247373

IUPAC5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde
SMILESCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCC)c(OCCCC)c4)c4ccc(c(-c5ccc(OCCCC)cc5)c5nc(c(-c6ccc(OCCCC)c(OCCCC)c6)c6ccc2n6C)C=C5)n4C=O)C=C3)cc1
InChIInChI=1S/C70H80N4O7/c1-8-14-40-76-53-26-20-49(21-27-53)67-55-30-33-58(71-55)70(52-25-39-64(79-43-17-11-4)66(47-52)81-45-19-13-6)62-37-36-61(74(62)48-75)68(50-22-28-54(29-23-50)77-41-15-9-2)56-31-32-57(72-56)69(60-35-34-59(67)73(60)7)51-24-38-63(78-42-16-10-3)65(46-51)80-44-18-12-5/h20-39,46-48H,8-19,40-45H2,1-7H3/b67-55-,67-59-,68-56-,68-61-,69-57-,69-60-,70-58-,70-62-
InChIKeyZGHSRYJJCZYDRY-VXSIPPGTSA-N
MW1089.43 g/mol
LogP17.92
Rot. Bonds29

About 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde

5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde (PubChem CID 174247373) has the molecular formula C70H80N4O7 and a molecular weight of 1089.43 g/mol. Its IUPAC name is 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde.

Molecular Properties

Compound Name5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde
PubChem CID174247373
Molecular FormulaC70H80N4O7
Molecular Weight1089.43 g/mol
Exact Mass1088.60
IUPAC Name5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde
SMILESCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCC)c(OCCCC)c4)c4ccc(c(-c5ccc(OCCCC)cc5)c5nc(c(-c6ccc(OCCCC)c(OCCCC)c6)c6ccc2n6C)C=C5)n4C=O)C=C3)cc1
InChIInChI=1S/C70H80N4O7/c1-8-14-40-76-53-26-20-49(21-27-53)67-55-30-33-58(71-55)70(52-25-39-64(79-43-17-11-4)66(47-52)81-45-19-13-6)62-37-36-61(74(62)48-75)68(50-22-28-54(29-23-50)77-41-15-9-2)56-31-32-57(72-56)69(60-35-34-59(67)73(60)7)51-24-38-63(78-42-16-10-3)65(46-51)80-44-18-12-5/h20-39,46-48H,8-19,40-45H2,1-7H3/b67-55-,67-59-,68-56-,68-61-,69-57-,69-60-,70-58-,70-62-
InChIKeyZGHSRYJJCZYDRY-VXSIPPGTSA-N
XLogP17.92
TPSA108.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.43
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde 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 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde?
The IUPAC name of 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde (CID 174247373) is 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde.
What is the SMILES notation for 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde?
The canonical SMILES for 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde is CCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCC)c(OCCCC)c4)c4ccc(c(-c5ccc(OCCCC)cc5)c5nc(c(-c6ccc(OCCCC)c(OCCCC)c6)c6ccc2n6C)C=C5)n4C=O)C=C3)cc1.
What is the InChIKey of 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde?
The InChIKey is ZGHSRYJJCZYDRY-VXSIPPGTSA-N. The full InChI is InChI=1S/C70H80N4O7/c1-8-14-40-76-53-26-20-49(21-27-53)67-55-30-33-58(71-55)70(52-25-39-64(79-43-17-11-4)66(47-52)81-45-19-13-6)62-37-36-61(74(62)48-75)68(50-22-28-54(29-23-50)77-41-15-9-2)56-31-32-57(72-56)69(60-35-34-59(67)73(60)7)51-24-38-63(78-42-16-10-3)65(46-51)80-44-18-12-5/h20-39,46-48H,8-19,40-45H2,1-7H3/b67-55-,67-59-,68-56-,68-61-,69-57-,69-60-,70-58-,70-62-.
What are the key properties of 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde?
5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde has a molecular weight of 1089.43 g/mol, XLogP of 17.92, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-butoxyphenyl)-10,20-bis(3,4-dibutoxyphenyl)-23-methylporphyrin-21-carbaldehyde is sourced from PubChem (CID 174247373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).