5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin

C62H52N6O — CID 102595040

IUPAC5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin
SMILESCCCCN1C=CC(=C2C=CN(CCCCOc3ccc(/C4=C5\C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC4=N5)cc3)C=C2)C=C1
InChIInChI=1S/C62H52N6O/c1-2-3-37-67-39-33-44(34-40-67)45-35-41-68(42-36-45)38-13-14-43-69-50-23-21-49(22-24-50)62-57-31-29-55(65-57)60(47-17-9-5-10-18-47)53-27-25-51(63-53)59(46-15-7-4-8-16-46)52-26-28-54(64-52)61(48-19-11-6-12-20-48)56-30-32-58(62)66-56/h4-12,15-36,39-42H,2-3,13-14,37-38,43H2,1H3/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-
InChIKeyODEUFAGGSWDRMS-CKYGRQDQSA-N
MW897.14 g/mol
LogP13.63
Rot. Bonds13

About 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin

5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin (PubChem CID 102595040) has the molecular formula C62H52N6O and a molecular weight of 897.14 g/mol. Its IUPAC name is 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin.

Molecular Properties

Compound Name5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin
PubChem CID102595040
Molecular FormulaC62H52N6O
Molecular Weight897.14 g/mol
Exact Mass896.42
IUPAC Name5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin
SMILESCCCCN1C=CC(=C2C=CN(CCCCOc3ccc(/C4=C5\C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC4=N5)cc3)C=C2)C=C1
InChIInChI=1S/C62H52N6O/c1-2-3-37-67-39-33-44(34-40-67)45-35-41-68(42-36-45)38-13-14-43-69-50-23-21-49(22-24-50)62-57-31-29-55(65-57)60(47-17-9-5-10-18-47)53-27-25-51(63-53)59(46-15-7-4-8-16-46)52-26-28-54(64-52)61(48-19-11-6-12-20-48)56-30-32-58(62)66-56/h4-12,15-36,39-42H,2-3,13-14,37-38,43H2,1H3/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-
InChIKeyODEUFAGGSWDRMS-CKYGRQDQSA-N
XLogP13.63
TPSA65.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.14
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
CID 173013130
1-pentoxy-4-phenylbenzene
CID 7021155
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
5,10,15-tris(3-propoxyphenyl)-20-(2-undecoxyphenyl)porphyrin
CID 87302977
1-octadecyl-4-[2-(4-phenylphenoxy)ethyl]piperazine;dihydrochloride
CID 56955425
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin?
The IUPAC name of 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin (CID 102595040) is 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin.
What is the SMILES notation for 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin?
The canonical SMILES for 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin is CCCCN1C=CC(=C2C=CN(CCCCOc3ccc(/C4=C5\C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC(=N5)/C(c5ccccc5)=C5/C=CC4=N5)cc3)C=C2)C=C1.
What is the InChIKey of 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin?
The InChIKey is ODEUFAGGSWDRMS-CKYGRQDQSA-N. The full InChI is InChI=1S/C62H52N6O/c1-2-3-37-67-39-33-44(34-40-67)45-35-41-68(42-36-45)38-13-14-43-69-50-23-21-49(22-24-50)62-57-31-29-55(65-57)60(47-17-9-5-10-18-47)53-27-25-51(63-53)59(46-15-7-4-8-16-46)52-26-28-54(64-52)61(48-19-11-6-12-20-48)56-30-32-58(62)66-56/h4-12,15-36,39-42H,2-3,13-14,37-38,43H2,1H3/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-.
What are the key properties of 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin?
5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin has a molecular weight of 897.14 g/mol, XLogP of 13.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin is sourced from PubChem (CID 102595040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).