10-(5-bromopentyl)-21,22-dihydroporphyrin

C25H23BrN4 — CID 163539540

IUPAC10-(5-bromopentyl)-21,22-dihydroporphyrin
SMILESBrCCCCCc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2
InChIInChI=1S/C25H23BrN4/c26-13-3-1-2-4-23-24-11-9-21(29-24)15-19-7-5-17(27-19)14-18-6-8-20(28-18)16-22-10-12-25(23)30-22/h5-12,14-16,27,29H,1-4,13H2/b17-14-,18-14-,19-15-,20-16-,21-15-,22-16-,24-23-,25-23-
InChIKeyRFRBTMSFAHZRBZ-NSCOLUPZSA-N
MW459.39 g/mol
LogP6.76
Rot. Bonds5

About 10-(5-bromopentyl)-21,22-dihydroporphyrin

10-(5-bromopentyl)-21,22-dihydroporphyrin (PubChem CID 163539540) has the molecular formula C25H23BrN4 and a molecular weight of 459.39 g/mol. Its IUPAC name is 10-(5-bromopentyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10-(5-bromopentyl)-21,22-dihydroporphyrin
PubChem CID163539540
Molecular FormulaC25H23BrN4
Molecular Weight459.39 g/mol
Exact Mass458.11
IUPAC Name10-(5-bromopentyl)-21,22-dihydroporphyrin
SMILESBrCCCCCc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2
InChIInChI=1S/C25H23BrN4/c26-13-3-1-2-4-23-24-11-9-21(29-24)15-19-7-5-17(27-19)14-18-6-8-20(28-18)16-22-10-12-25(23)30-22/h5-12,14-16,27,29H,1-4,13H2/b17-14-,18-14-,19-15-,20-16-,21-15-,22-16-,24-23-,25-23-
InChIKeyRFRBTMSFAHZRBZ-NSCOLUPZSA-N
XLogP6.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(5-bromopentyl)-21,22-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-iodo-21,22-dihydroporphyrin
CID 173057969
10,20-dimethyl-21,22-dihydroporphyrin
CID 173103171
23,24-dihydro-21H-porphyrin-5-one
CID 66692742
15-butyl-5-tert-butyl-21,22-dihydroporphyrin
CID 46184275
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
5-bromo-21,22-dihydroporphyrin
CID 152743455
15-methyl-21,22-dihydroporphyrin
CID 58018116
10-nitro-21,22-dihydroporphyrin
CID 173125682
2-undecyl-21,22-dihydroporphyrin
CID 70152692
(15-ethynyl-21,22-dihydroporphyrin-5-yl)methanol
CID 136825706

Frequently Asked Questions

What is the IUPAC name of 10-(5-bromopentyl)-21,22-dihydroporphyrin?
The IUPAC name of 10-(5-bromopentyl)-21,22-dihydroporphyrin (CID 163539540) is 10-(5-bromopentyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 10-(5-bromopentyl)-21,22-dihydroporphyrin?
The canonical SMILES for 10-(5-bromopentyl)-21,22-dihydroporphyrin is BrCCCCCc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2.
What is the InChIKey of 10-(5-bromopentyl)-21,22-dihydroporphyrin?
The InChIKey is RFRBTMSFAHZRBZ-NSCOLUPZSA-N. The full InChI is InChI=1S/C25H23BrN4/c26-13-3-1-2-4-23-24-11-9-21(29-24)15-19-7-5-17(27-19)14-18-6-8-20(28-18)16-22-10-12-25(23)30-22/h5-12,14-16,27,29H,1-4,13H2/b17-14-,18-14-,19-15-,20-16-,21-15-,22-16-,24-23-,25-23-.
What are the key properties of 10-(5-bromopentyl)-21,22-dihydroporphyrin?
10-(5-bromopentyl)-21,22-dihydroporphyrin has a molecular weight of 459.39 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-bromopentyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 163539540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).