2,18-bis(3-bromopropyl)porphyrin

C26H22Br2N4 — CID 67672181

IUPAC2,18-bis(3-bromopropyl)porphyrin
SMILESBrCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCCBr)=C5)C=C4)C=C3
InChIInChI=1S/C26H22Br2N4/c27-9-1-3-17-11-23-14-21-7-5-19(29-21)13-20-6-8-22(30-20)15-24-12-18(4-2-10-28)26(32-24)16-25(17)31-23/h5-8,11-16H,1-4,9-10H2/b19-13-,20-13-,21-14-,22-15-,23-14-,24-15-,25-16-,26-16-
InChIKeyKROHCWIHYDDWCB-FWMVSJKCSA-N
MW550.30 g/mol
LogP6.67
Rot. Bonds6

About 2,18-bis(3-bromopropyl)porphyrin

2,18-bis(3-bromopropyl)porphyrin (PubChem CID 67672181) has the molecular formula C26H22Br2N4 and a molecular weight of 550.30 g/mol. Its IUPAC name is 2,18-bis(3-bromopropyl)porphyrin.

Molecular Properties

Compound Name2,18-bis(3-bromopropyl)porphyrin
PubChem CID67672181
Molecular FormulaC26H22Br2N4
Molecular Weight550.30 g/mol
Exact Mass548.02
IUPAC Name2,18-bis(3-bromopropyl)porphyrin
SMILESBrCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCCBr)=C5)C=C4)C=C3
InChIInChI=1S/C26H22Br2N4/c27-9-1-3-17-11-23-14-21-7-5-19(29-21)13-20-6-8-22(30-20)15-24-12-18(4-2-10-28)26(32-24)16-25(17)31-23/h5-8,11-16H,1-4,9-10H2/b19-13-,20-13-,21-14-,22-15-,23-14-,24-15-,25-16-,26-16-
InChIKeyKROHCWIHYDDWCB-FWMVSJKCSA-N
XLogP6.67
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.30
LogP ≤ 56.67
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 2,18-bis(3-bromopropyl)porphyrin?
The IUPAC name of 2,18-bis(3-bromopropyl)porphyrin (CID 67672181) is 2,18-bis(3-bromopropyl)porphyrin.
What is the SMILES notation for 2,18-bis(3-bromopropyl)porphyrin?
The canonical SMILES for 2,18-bis(3-bromopropyl)porphyrin is BrCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCCBr)=C5)C=C4)C=C3.
What is the InChIKey of 2,18-bis(3-bromopropyl)porphyrin?
The InChIKey is KROHCWIHYDDWCB-FWMVSJKCSA-N. The full InChI is InChI=1S/C26H22Br2N4/c27-9-1-3-17-11-23-14-21-7-5-19(29-21)13-20-6-8-22(30-20)15-24-12-18(4-2-10-28)26(32-24)16-25(17)31-23/h5-8,11-16H,1-4,9-10H2/b19-13-,20-13-,21-14-,22-15-,23-14-,24-15-,25-16-,26-16-.
What are the key properties of 2,18-bis(3-bromopropyl)porphyrin?
2,18-bis(3-bromopropyl)porphyrin has a molecular weight of 550.30 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-bis(3-bromopropyl)porphyrin is sourced from PubChem (CID 67672181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).