5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin

C36H29BrN4O4 — CID 141235016

IUPAC5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OCBr)cc4)c4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)c(OC)c1OC
InChIInChI=1S/C36H29BrN4O4/c1-42-32-17-12-27(35(43-2)36(32)44-3)34-30-14-9-25(40-30)19-23-7-6-22(38-23)18-24-8-13-28(39-24)33(29-15-16-31(34)41-29)21-4-10-26(11-5-21)45-20-37/h4-19,39-40H,20H2,1-3H3/b22-18-,23-19-,24-18-,25-19-,33-28-,33-29-,34-30-,34-31-
InChIKeyQMCBXXLCNVINAK-RSXOJHSISA-N
MW661.56 g/mol
LogP8.75
Rot. Bonds7

About 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin

5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 141235016) has the molecular formula C36H29BrN4O4 and a molecular weight of 661.56 g/mol. Its IUPAC name is 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID141235016
Molecular FormulaC36H29BrN4O4
Molecular Weight661.56 g/mol
Exact Mass660.14
IUPAC Name5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OCBr)cc4)c4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)c(OC)c1OC
InChIInChI=1S/C36H29BrN4O4/c1-42-32-17-12-27(35(43-2)36(32)44-3)34-30-14-9-25(40-30)19-23-7-6-22(38-23)18-24-8-13-28(39-24)33(29-15-16-31(34)41-29)21-4-10-26(11-5-21)45-20-37/h4-19,39-40H,20H2,1-3H3/b22-18-,23-19-,24-18-,25-19-,33-28-,33-29-,34-30-,34-31-
InChIKeyQMCBXXLCNVINAK-RSXOJHSISA-N
XLogP8.75
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.56
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5-(2,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 174499207
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11585878
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5-[3,5-bis[[4-[15-[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methoxy]phenyl]-15-[4-(bromomethyl)phenyl]-21,23-dihydroporphyrin
CID 101188906
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543

Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 141235016) is 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc(OCBr)cc4)c4ccc(cc5nc(cc6ccc2[nH]6)C=C5)[nH]4)C=C3)c(OC)c1OC.
What is the InChIKey of 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is QMCBXXLCNVINAK-RSXOJHSISA-N. The full InChI is InChI=1S/C36H29BrN4O4/c1-42-32-17-12-27(35(43-2)36(32)44-3)34-30-14-9-25(40-30)19-23-7-6-22(38-23)18-24-8-13-28(39-24)33(29-15-16-31(34)41-29)21-4-10-26(11-5-21)45-20-37/h4-19,39-40H,20H2,1-3H3/b22-18-,23-19-,24-18-,25-19-,33-28-,33-29-,34-30-,34-31-.
What are the key properties of 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin?
5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 661.56 g/mol, XLogP of 8.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethoxy)phenyl]-10-(2,3,4-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 141235016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).