5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin

C38H34Br2N4O2 — CID 91354652

IUPAC5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin
SMILESBrCCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=C(c3cccc(OCCCBr)c3)c3ccc2[nH]3)c1
InChIInChI=1S/C38H34Br2N4O2/c39-17-3-19-45-31-7-1-5-25(21-31)37-33-13-11-29(42-33)23-27-9-10-28(41-27)24-30-12-14-34(43-30)38(36-16-15-35(37)44-36)26-6-2-8-32(22-26)46-20-4-18-40/h1-2,5-16,21-24,41-44H,3-4,17-20H2
InChIKeyBXDWLWRWEXWIJL-UHFFFAOYSA-N
MW738.52 g/mol
LogP5.79
Rot. Bonds10

About 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin

5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 91354652) has the molecular formula C38H34Br2N4O2 and a molecular weight of 738.52 g/mol. Its IUPAC name is 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID91354652
Molecular FormulaC38H34Br2N4O2
Molecular Weight738.52 g/mol
Exact Mass736.10
IUPAC Name5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin
SMILESBrCCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=C(c3cccc(OCCCBr)c3)c3ccc2[nH]3)c1
InChIInChI=1S/C38H34Br2N4O2/c39-17-3-19-45-31-7-1-5-25(21-31)37-33-13-11-29(42-33)23-27-9-10-28(41-27)24-30-12-14-34(43-30)38(36-16-15-35(37)44-36)26-6-2-8-32(22-26)46-20-4-18-40/h1-2,5-16,21-24,41-44H,3-4,17-20H2
InChIKeyBXDWLWRWEXWIJL-UHFFFAOYSA-N
XLogP5.79
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.52
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
CID 91443772
4-[3-[15-[3-[4-(dimethylamino)phenyl]sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]sulfanyl-N,N-dimethylaniline
CID 91078033
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[3-[10,15,20-tris[3-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]ethoxy]oxane-3,4,5-triol
CID 91190761
1,3-bis(10-bromodecoxy)benzene
CID 11800753
5,10,15,20-tetrakis[3-(6-bromohexoxy)phenyl]porphyrin
CID 89461278
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
2-(3-bromopropoxy)ethoxybenzene
CID 43135436
2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
CID 90768996
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
1-(2-bromoethoxy)-3-phenoxybenzene
CID 86227563

Frequently Asked Questions

What is the IUPAC name of 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin (CID 91354652) is 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin is BrCCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C=c3ccc([nH]3)=C(c3cccc(OCCCBr)c3)c3ccc2[nH]3)c1.
What is the InChIKey of 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is BXDWLWRWEXWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Br2N4O2/c39-17-3-19-45-31-7-1-5-25(21-31)37-33-13-11-29(42-33)23-27-9-10-28(41-27)24-30-12-14-34(43-30)38(36-16-15-35(37)44-36)26-6-2-8-32(22-26)46-20-4-18-40/h1-2,5-16,21-24,41-44H,3-4,17-20H2.
What are the key properties of 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin?
5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 738.52 g/mol, XLogP of 5.79, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91354652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).