2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin

C40H37BrN4O — CID 141235009

IUPAC2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin
SMILESCCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(C)c6ccc([nH]6)c(C)c6nc(c(C)c3[nH]4)C=C6)C=C5)c2)cc1
InChIInChI=1S/C40H37BrN4O/c1-5-30(41)19-20-46-33-12-9-27(10-13-33)28-7-6-8-29(21-28)34-23-32-22-31-11-14-35(42-31)24(2)36-15-16-37(44-36)25(3)38-17-18-39(45-38)26(4)40(34)43-32/h6-18,21-23,30,43-44H,5,19-20H2,1-4H3/b31-22-,32-22-,35-24-,36-24-,37-25-,38-25-,39-26-,40-26-
InChIKeyPIGFPYVEUWVJGG-GMVVKAESSA-N
MW669.67 g/mol
LogP10.86
Rot. Bonds7

About 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin

2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin (PubChem CID 141235009) has the molecular formula C40H37BrN4O and a molecular weight of 669.67 g/mol. Its IUPAC name is 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin
PubChem CID141235009
Molecular FormulaC40H37BrN4O
Molecular Weight669.67 g/mol
Exact Mass668.22
IUPAC Name2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin
SMILESCCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(C)c6ccc([nH]6)c(C)c6nc(c(C)c3[nH]4)C=C6)C=C5)c2)cc1
InChIInChI=1S/C40H37BrN4O/c1-5-30(41)19-20-46-33-12-9-27(10-13-33)28-7-6-8-29(21-28)34-23-32-22-31-11-14-35(42-31)24(2)36-15-16-37(44-36)25(3)38-17-18-39(45-38)26(4)40(34)43-32/h6-18,21-23,30,43-44H,5,19-20H2,1-4H3/b31-22-,32-22-,35-24-,36-24-,37-25-,38-25-,39-26-,40-26-
InChIKeyPIGFPYVEUWVJGG-GMVVKAESSA-N
XLogP10.86
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin
CID 141235010
20-bromo-10,15-dipyridin-4-yl-2-(3-pyridin-4-ylphenyl)-21,23-dihydroporphyrin
CID 137247608
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
gold;2,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 174635245
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5-(4-methoxyphenyl)-10,15,20-trimethyl-21,22-dihydroporphyrin
CID 102450798
10,20-dimethyl-21,22-dihydroporphyrin
CID 173103171
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin?
The IUPAC name of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin (CID 141235009) is 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin?
The canonical SMILES for 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin is CCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(C)c6ccc([nH]6)c(C)c6nc(c(C)c3[nH]4)C=C6)C=C5)c2)cc1.
What is the InChIKey of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin?
The InChIKey is PIGFPYVEUWVJGG-GMVVKAESSA-N. The full InChI is InChI=1S/C40H37BrN4O/c1-5-30(41)19-20-46-33-12-9-27(10-13-33)28-7-6-8-29(21-28)34-23-32-22-31-11-14-35(42-31)24(2)36-15-16-37(44-36)25(3)38-17-18-39(45-38)26(4)40(34)43-32/h6-18,21-23,30,43-44H,5,19-20H2,1-4H3/b31-22-,32-22-,35-24-,36-24-,37-25-,38-25-,39-26-,40-26-.
What are the key properties of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin?
2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin has a molecular weight of 669.67 g/mol, XLogP of 10.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trimethyl-21,23-dihydroporphyrin is sourced from PubChem (CID 141235009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).