2-(1-bromopropyl)porphyrin

C23H17BrN4 — CID 174619492

IUPAC2-(1-bromopropyl)porphyrin
SMILESCCC(Br)C1=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/C23H17BrN4/c1-2-22(24)21-12-20-11-18-6-5-16(26-18)9-14-3-4-15(25-14)10-17-7-8-19(27-17)13-23(21)28-20/h3-13,22H,2H2,1H3/b14-9-,15-10-,16-9-,17-10-,18-11-,19-13-,20-11-,23-13-
InChIKeyFGUKVKFTZLZXLN-HQHGECGKSA-N
MW429.32 g/mol
LogP5.12
Rot. Bonds2

About 2-(1-bromopropyl)porphyrin

2-(1-bromopropyl)porphyrin (PubChem CID 174619492) has the molecular formula C23H17BrN4 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-(1-bromopropyl)porphyrin.

Molecular Properties

Compound Name2-(1-bromopropyl)porphyrin
PubChem CID174619492
Molecular FormulaC23H17BrN4
Molecular Weight429.32 g/mol
Exact Mass428.06
IUPAC Name2-(1-bromopropyl)porphyrin
SMILESCCC(Br)C1=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/C23H17BrN4/c1-2-22(24)21-12-20-11-18-6-5-16(26-18)9-14-3-4-15(25-14)10-17-7-8-19(27-17)13-23(21)28-20/h3-13,22H,2H2,1H3/b14-9-,15-10-,16-9-,17-10-,18-11-,19-13-,20-11-,23-13-
InChIKeyFGUKVKFTZLZXLN-HQHGECGKSA-N
XLogP5.12
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)porphyrin?
The IUPAC name of 2-(1-bromopropyl)porphyrin (CID 174619492) is 2-(1-bromopropyl)porphyrin.
What is the SMILES notation for 2-(1-bromopropyl)porphyrin?
The canonical SMILES for 2-(1-bromopropyl)porphyrin is CCC(Br)C1=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-(1-bromopropyl)porphyrin?
The InChIKey is FGUKVKFTZLZXLN-HQHGECGKSA-N. The full InChI is InChI=1S/C23H17BrN4/c1-2-22(24)21-12-20-11-18-6-5-16(26-18)9-14-3-4-15(25-14)10-17-7-8-19(27-17)13-23(21)28-20/h3-13,22H,2H2,1H3/b14-9-,15-10-,16-9-,17-10-,18-11-,19-13-,20-11-,23-13-.
What are the key properties of 2-(1-bromopropyl)porphyrin?
2-(1-bromopropyl)porphyrin has a molecular weight of 429.32 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)porphyrin is sourced from PubChem (CID 174619492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).