2-(4-octyltetradecyl)porphyrin

C42H56N4 — CID 175193746

IUPAC2-(4-octyltetradecyl)porphyrin
SMILESCCCCCCCCCCC(CCCCCCCC)CCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C42H56N4/c1-3-5-7-9-11-12-14-16-19-33(18-15-13-10-8-6-4-2)20-17-21-34-28-41-31-39-25-24-37(44-39)29-35-22-23-36(43-35)30-38-26-27-40(45-38)32-42(34)46-41/h22-33H,3-21H2,1-2H3/b35-29-,36-30-,37-29-,38-30-,39-31-,40-32-,41-31-,42-32-
InChIKeyYUYDFDOXYAMZTH-RTQJGNQHSA-N
MW616.94 g/mol
LogP12.02
Rot. Bonds20

About 2-(4-octyltetradecyl)porphyrin

2-(4-octyltetradecyl)porphyrin (PubChem CID 175193746) has the molecular formula C42H56N4 and a molecular weight of 616.94 g/mol. Its IUPAC name is 2-(4-octyltetradecyl)porphyrin.

Molecular Properties

Compound Name2-(4-octyltetradecyl)porphyrin
PubChem CID175193746
Molecular FormulaC42H56N4
Molecular Weight616.94 g/mol
Exact Mass616.45
IUPAC Name2-(4-octyltetradecyl)porphyrin
SMILESCCCCCCCCCCC(CCCCCCCC)CCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C42H56N4/c1-3-5-7-9-11-12-14-16-19-33(18-15-13-10-8-6-4-2)20-17-21-34-28-41-31-39-25-24-37(44-39)29-35-22-23-36(43-35)30-38-26-27-40(45-38)32-42(34)46-41/h22-33H,3-21H2,1-2H3/b35-29-,36-30-,37-29-,38-30-,39-31-,40-32-,41-31-,42-32-
InChIKeyYUYDFDOXYAMZTH-RTQJGNQHSA-N
XLogP12.02
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068

Frequently Asked Questions

What is the IUPAC name of 2-(4-octyltetradecyl)porphyrin?
The IUPAC name of 2-(4-octyltetradecyl)porphyrin (CID 175193746) is 2-(4-octyltetradecyl)porphyrin.
What is the SMILES notation for 2-(4-octyltetradecyl)porphyrin?
The canonical SMILES for 2-(4-octyltetradecyl)porphyrin is CCCCCCCCCCC(CCCCCCCC)CCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of 2-(4-octyltetradecyl)porphyrin?
The InChIKey is YUYDFDOXYAMZTH-RTQJGNQHSA-N. The full InChI is InChI=1S/C42H56N4/c1-3-5-7-9-11-12-14-16-19-33(18-15-13-10-8-6-4-2)20-17-21-34-28-41-31-39-25-24-37(44-39)29-35-22-23-36(43-35)30-38-26-27-40(45-38)32-42(34)46-41/h22-33H,3-21H2,1-2H3/b35-29-,36-30-,37-29-,38-30-,39-31-,40-32-,41-31-,42-32-.
What are the key properties of 2-(4-octyltetradecyl)porphyrin?
2-(4-octyltetradecyl)porphyrin has a molecular weight of 616.94 g/mol, XLogP of 12.02, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octyltetradecyl)porphyrin is sourced from PubChem (CID 175193746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).