2-(4-tert-butylphenyl)porphyrin

C30H24N4 — CID 174527836

IUPAC2-(4-tert-butylphenyl)porphyrin
SMILESCC(C)(C)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C30H24N4/c1-30(2,3)20-6-4-19(5-7-20)28-17-27-16-25-11-10-23(32-25)14-21-8-9-22(31-21)15-24-12-13-26(33-24)18-29(28)34-27/h4-18H,1-3H3/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-
InChIKeyYSTUBCBQTAEECC-TZGNXONPSA-N
MW440.55 g/mol
LogP6.40
Rot. Bonds1

About 2-(4-tert-butylphenyl)porphyrin

2-(4-tert-butylphenyl)porphyrin (PubChem CID 174527836) has the molecular formula C30H24N4 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)porphyrin.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)porphyrin
PubChem CID174527836
Molecular FormulaC30H24N4
Molecular Weight440.55 g/mol
Exact Mass440.20
IUPAC Name2-(4-tert-butylphenyl)porphyrin
SMILESCC(C)(C)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C30H24N4/c1-30(2,3)20-6-4-19(5-7-20)28-17-27-16-25-11-10-23(32-25)14-21-8-9-22(31-21)15-24-12-13-26(33-24)18-29(28)34-27/h4-18H,1-3H3/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-
InChIKeyYSTUBCBQTAEECC-TZGNXONPSA-N
XLogP6.40
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)porphyrin?
The IUPAC name of 2-(4-tert-butylphenyl)porphyrin (CID 174527836) is 2-(4-tert-butylphenyl)porphyrin.
What is the SMILES notation for 2-(4-tert-butylphenyl)porphyrin?
The canonical SMILES for 2-(4-tert-butylphenyl)porphyrin is CC(C)(C)c1ccc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)porphyrin?
The InChIKey is YSTUBCBQTAEECC-TZGNXONPSA-N. The full InChI is InChI=1S/C30H24N4/c1-30(2,3)20-6-4-19(5-7-20)28-17-27-16-25-11-10-23(32-25)14-21-8-9-22(31-21)15-24-12-13-26(33-24)18-29(28)34-27/h4-18H,1-3H3/b21-14-,22-15-,23-14-,24-15-,25-16-,26-18-,27-16-,29-18-.
What are the key properties of 2-(4-tert-butylphenyl)porphyrin?
2-(4-tert-butylphenyl)porphyrin has a molecular weight of 440.55 g/mol, XLogP of 6.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)porphyrin is sourced from PubChem (CID 174527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).