5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin

C44H46N4O — CID 141095014

IUPAC5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H46N4O/c1-2-3-4-5-6-7-8-9-10-14-29-49-38-23-17-33(18-24-38)44-41-27-21-36(47-41)30-34-19-25-39(45-34)43(32-15-12-11-13-16-32)40-26-20-35(46-40)31-37-22-28-42(44)48-37/h11-13,15-28,30-31,45,48H,2-10,14,29H2,1H3/b34-30-,35-31-,36-30-,37-31-,43-39-,43-40-,44-41-,44-42-
InChIKeyBMHJHRKZIJJPDM-ONNNFBGGSA-N
MW646.88 g/mol
LogP12.29
Rot. Bonds14

About 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin

5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin (PubChem CID 141095014) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
PubChem CID141095014
Molecular FormulaC44H46N4O
Molecular Weight646.88 g/mol
Exact Mass646.37
IUPAC Name5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H46N4O/c1-2-3-4-5-6-7-8-9-10-14-29-49-38-23-17-33(18-24-38)44-41-27-21-36(47-41)30-34-19-25-39(45-34)43(32-15-12-11-13-16-32)40-26-20-35(46-40)31-37-22-28-42(44)48-37/h11-13,15-28,30-31,45,48H,2-10,14,29H2,1H3/b34-30-,35-31-,36-30-,37-31-,43-39-,43-40-,44-41-,44-42-
InChIKeyBMHJHRKZIJJPDM-ONNNFBGGSA-N
XLogP12.29
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765

Frequently Asked Questions

What is the IUPAC name of 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin (CID 141095014) is 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin is CCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin?
The InChIKey is BMHJHRKZIJJPDM-ONNNFBGGSA-N. The full InChI is InChI=1S/C44H46N4O/c1-2-3-4-5-6-7-8-9-10-14-29-49-38-23-17-33(18-24-38)44-41-27-21-36(47-41)30-34-19-25-39(45-34)43(32-15-12-11-13-16-32)40-26-20-35(46-40)31-37-22-28-42(44)48-37/h11-13,15-28,30-31,45,48H,2-10,14,29H2,1H3/b34-30-,35-31-,36-30-,37-31-,43-39-,43-40-,44-41-,44-42-.
What are the key properties of 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin?
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin has a molecular weight of 646.88 g/mol, XLogP of 12.29, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 141095014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).