2-butyl-3-phenylporphyrin

C30H24N4 — CID 174924593

IUPAC2-butyl-3-phenylporphyrin
SMILESCCCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C30H24N4/c1-2-3-9-27-28-18-25-14-12-23(32-25)16-21-10-11-22(31-21)17-24-13-15-26(33-24)19-29(34-28)30(27)20-7-5-4-6-8-20/h4-8,10-19H,2-3,9H2,1H3/b21-16-,22-17-,23-16-,24-17-,25-18-,26-19-,28-18-,29-19-
InChIKeyFZAYPAZWMWNEGA-PJGOLEOISA-N
MW440.55 g/mol
LogP6.67
Rot. Bonds4

About 2-butyl-3-phenylporphyrin

2-butyl-3-phenylporphyrin (PubChem CID 174924593) has the molecular formula C30H24N4 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-butyl-3-phenylporphyrin.

Molecular Properties

Compound Name2-butyl-3-phenylporphyrin
PubChem CID174924593
Molecular FormulaC30H24N4
Molecular Weight440.55 g/mol
Exact Mass440.20
IUPAC Name2-butyl-3-phenylporphyrin
SMILESCCCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C30H24N4/c1-2-3-9-27-28-18-25-14-12-23(32-25)16-21-10-11-22(31-21)17-24-13-15-26(33-24)19-29(34-28)30(27)20-7-5-4-6-8-20/h4-8,10-19H,2-3,9H2,1H3/b21-16-,22-17-,23-16-,24-17-,25-18-,26-19-,28-18-,29-19-
InChIKeyFZAYPAZWMWNEGA-PJGOLEOISA-N
XLogP6.67
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-phenylporphyrin?
The IUPAC name of 2-butyl-3-phenylporphyrin (CID 174924593) is 2-butyl-3-phenylporphyrin.
What is the SMILES notation for 2-butyl-3-phenylporphyrin?
The canonical SMILES for 2-butyl-3-phenylporphyrin is CCCCC1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 2-butyl-3-phenylporphyrin?
The InChIKey is FZAYPAZWMWNEGA-PJGOLEOISA-N. The full InChI is InChI=1S/C30H24N4/c1-2-3-9-27-28-18-25-14-12-23(32-25)16-21-10-11-22(31-21)17-24-13-15-26(33-24)19-29(34-28)30(27)20-7-5-4-6-8-20/h4-8,10-19H,2-3,9H2,1H3/b21-16-,22-17-,23-16-,24-17-,25-18-,26-19-,28-18-,29-19-.
What are the key properties of 2-butyl-3-phenylporphyrin?
2-butyl-3-phenylporphyrin has a molecular weight of 440.55 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-phenylporphyrin is sourced from PubChem (CID 174924593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).