2-(2,3,4,5-tetrapropylphenyl)porphyrin

C38H40N4 — CID 88845060

IUPAC2-(2,3,4,5-tetrapropylphenyl)porphyrin
SMILESCCCc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(CCC)c(CCC)c1CCC
InChIInChI=1S/C38H40N4/c1-5-9-25-19-36(35(12-8-4)34(11-7-3)33(25)10-6-2)37-23-32-22-30-16-15-28(40-30)20-26-13-14-27(39-26)21-29-17-18-31(41-29)24-38(37)42-32/h13-24H,5-12H2,1-4H3/b26-20-,27-21-,28-20-,29-21-,30-22-,31-24-,32-22-,38-24-
InChIKeyGHJHGWUCWWPSJH-QERVSKMOSA-N
MW552.77 g/mol
LogP8.92
Rot. Bonds9

About 2-(2,3,4,5-tetrapropylphenyl)porphyrin

2-(2,3,4,5-tetrapropylphenyl)porphyrin (PubChem CID 88845060) has the molecular formula C38H40N4 and a molecular weight of 552.77 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrapropylphenyl)porphyrin.

Molecular Properties

Compound Name2-(2,3,4,5-tetrapropylphenyl)porphyrin
PubChem CID88845060
Molecular FormulaC38H40N4
Molecular Weight552.77 g/mol
Exact Mass552.33
IUPAC Name2-(2,3,4,5-tetrapropylphenyl)porphyrin
SMILESCCCc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(CCC)c(CCC)c1CCC
InChIInChI=1S/C38H40N4/c1-5-9-25-19-36(35(12-8-4)34(11-7-3)33(25)10-6-2)37-23-32-22-30-16-15-28(40-30)20-26-13-14-27(39-26)21-29-17-18-31(41-29)24-38(37)42-32/h13-24H,5-12H2,1-4H3/b26-20-,27-21-,28-20-,29-21-,30-22-,31-24-,32-22-,38-24-
InChIKeyGHJHGWUCWWPSJH-QERVSKMOSA-N
XLogP8.92
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrapropylphenyl)porphyrin?
The IUPAC name of 2-(2,3,4,5-tetrapropylphenyl)porphyrin (CID 88845060) is 2-(2,3,4,5-tetrapropylphenyl)porphyrin.
What is the SMILES notation for 2-(2,3,4,5-tetrapropylphenyl)porphyrin?
The canonical SMILES for 2-(2,3,4,5-tetrapropylphenyl)porphyrin is CCCc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)c(CCC)c(CCC)c1CCC.
What is the InChIKey of 2-(2,3,4,5-tetrapropylphenyl)porphyrin?
The InChIKey is GHJHGWUCWWPSJH-QERVSKMOSA-N. The full InChI is InChI=1S/C38H40N4/c1-5-9-25-19-36(35(12-8-4)34(11-7-3)33(25)10-6-2)37-23-32-22-30-16-15-28(40-30)20-26-13-14-27(39-26)21-29-17-18-31(41-29)24-38(37)42-32/h13-24H,5-12H2,1-4H3/b26-20-,27-21-,28-20-,29-21-,30-22-,31-24-,32-22-,38-24-.
What are the key properties of 2-(2,3,4,5-tetrapropylphenyl)porphyrin?
2-(2,3,4,5-tetrapropylphenyl)porphyrin has a molecular weight of 552.77 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrapropylphenyl)porphyrin is sourced from PubChem (CID 88845060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).