2-(2-dodecylphenyl)porphyrin

C38H40N4 — CID 174759488

IUPAC2-(2-dodecylphenyl)porphyrin
SMILESCCCCCCCCCCCCc1ccccc1C1=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/C38H40N4/c1-2-3-4-5-6-7-8-9-10-11-14-28-15-12-13-16-36(28)37-26-35-25-33-20-19-31(40-33)23-29-17-18-30(39-29)24-32-21-22-34(41-32)27-38(37)42-35/h12-13,15-27H,2-11,14H2,1H3/b29-23-,30-24-,31-23-,32-24-,33-25-,34-27-,35-25-,38-27-
InChIKeyXMBSMWKHGRDPEA-MGSUZHJDSA-N
MW552.77 g/mol
LogP9.57
Rot. Bonds12

About 2-(2-dodecylphenyl)porphyrin

2-(2-dodecylphenyl)porphyrin (PubChem CID 174759488) has the molecular formula C38H40N4 and a molecular weight of 552.77 g/mol. Its IUPAC name is 2-(2-dodecylphenyl)porphyrin.

Molecular Properties

Compound Name2-(2-dodecylphenyl)porphyrin
PubChem CID174759488
Molecular FormulaC38H40N4
Molecular Weight552.77 g/mol
Exact Mass552.33
IUPAC Name2-(2-dodecylphenyl)porphyrin
SMILESCCCCCCCCCCCCc1ccccc1C1=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/C38H40N4/c1-2-3-4-5-6-7-8-9-10-11-14-28-15-12-13-16-36(28)37-26-35-25-33-20-19-31(40-33)23-29-17-18-30(39-29)24-32-21-22-34(41-32)27-38(37)42-35/h12-13,15-27H,2-11,14H2,1H3/b29-23-,30-24-,31-23-,32-24-,33-25-,34-27-,35-25-,38-27-
InChIKeyXMBSMWKHGRDPEA-MGSUZHJDSA-N
XLogP9.57
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 59.57
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

2-(2-octoxyphenyl)porphyrin
CID 174864440
azane;2-pentylporphyrin
CID 175279490
benzenesulfonic acid;2-pentylporphyrin;zinc
CID 88765148
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-(porphyrin-2-ylmethyl)phenol
CID 174575025
1,2-dihexylbenzene;hydrate
CID 172833093
2-(2-octylphenyl)pyridine
CID 15643012
gold;1-pentyl-2-phenylbenzene
CID 174945702

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecylphenyl)porphyrin?
The IUPAC name of 2-(2-dodecylphenyl)porphyrin (CID 174759488) is 2-(2-dodecylphenyl)porphyrin.
What is the SMILES notation for 2-(2-dodecylphenyl)porphyrin?
The canonical SMILES for 2-(2-dodecylphenyl)porphyrin is CCCCCCCCCCCCc1ccccc1C1=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-(2-dodecylphenyl)porphyrin?
The InChIKey is XMBSMWKHGRDPEA-MGSUZHJDSA-N. The full InChI is InChI=1S/C38H40N4/c1-2-3-4-5-6-7-8-9-10-11-14-28-15-12-13-16-36(28)37-26-35-25-33-20-19-31(40-33)23-29-17-18-30(39-29)24-32-21-22-34(41-32)27-38(37)42-35/h12-13,15-27H,2-11,14H2,1H3/b29-23-,30-24-,31-23-,32-24-,33-25-,34-27-,35-25-,38-27-.
What are the key properties of 2-(2-dodecylphenyl)porphyrin?
2-(2-dodecylphenyl)porphyrin has a molecular weight of 552.77 g/mol, XLogP of 9.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecylphenyl)porphyrin is sourced from PubChem (CID 174759488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).