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

C37H28BrCl3N4O — CID 141235010

IUPAC2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin
SMILESCCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(Cl)c6ccc([nH]6)c(Cl)c6nc(c(Cl)c3[nH]4)C=C6)C=C5)c2)cc1
InChIInChI=1S/C37H28BrCl3N4O/c1-2-24(38)16-17-46-27-9-6-21(7-10-27)22-4-3-5-23(18-22)28-20-26-19-25-8-11-29(42-25)34(39)30-12-13-31(44-30)35(40)32-14-15-33(45-32)36(41)37(28)43-26/h3-15,18-20,24,43-44H,2,16-17H2,1H3/b25-19-,26-19-,34-29+,34-30+,35-31+,35-32+,36-33+,37-36+
InChIKeyKOQBNMVPGZCHPU-HSMKIGLRSA-N
MW730.92 g/mol
LogP11.89
Rot. Bonds7

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

2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin (PubChem CID 141235010) has the molecular formula C37H28BrCl3N4O and a molecular weight of 730.92 g/mol. Its IUPAC name is 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin
PubChem CID141235010
Molecular FormulaC37H28BrCl3N4O
Molecular Weight730.92 g/mol
Exact Mass728.05
IUPAC Name2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin
SMILESCCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(Cl)c6ccc([nH]6)c(Cl)c6nc(c(Cl)c3[nH]4)C=C6)C=C5)c2)cc1
InChIInChI=1S/C37H28BrCl3N4O/c1-2-24(38)16-17-46-27-9-6-21(7-10-27)22-4-3-5-23(18-22)28-20-26-19-25-8-11-29(42-25)34(39)30-12-13-31(44-30)35(40)32-14-15-33(45-32)36(41)37(28)43-26/h3-15,18-20,24,43-44H,2,16-17H2,1H3/b25-19-,26-19-,34-29+,34-30+,35-31+,35-32+,36-33+,37-36+
InChIKeyKOQBNMVPGZCHPU-HSMKIGLRSA-N
XLogP11.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 511.89
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-trimethyl-21,23-dihydroporphyrin
CID 141235009
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
tributyl-[3-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenyl]stannane
CID 135873665
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 141235015
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
CID 172831949

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin?
The IUPAC name of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin (CID 141235010) is 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin.
What is the SMILES notation for 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin?
The canonical SMILES for 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin is CCC(Br)CCOc1ccc(-c2cccc(-c3cc4cc5nc(c(Cl)c6ccc([nH]6)c(Cl)c6nc(c(Cl)c3[nH]4)C=C6)C=C5)c2)cc1.
What is the InChIKey of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin?
The InChIKey is KOQBNMVPGZCHPU-HSMKIGLRSA-N. The full InChI is InChI=1S/C37H28BrCl3N4O/c1-2-24(38)16-17-46-27-9-6-21(7-10-27)22-4-3-5-23(18-22)28-20-26-19-25-8-11-29(42-25)34(39)30-12-13-31(44-30)35(40)32-14-15-33(45-32)36(41)37(28)43-26/h3-15,18-20,24,43-44H,2,16-17H2,1H3/b25-19-,26-19-,34-29+,34-30+,35-31+,35-32+,36-33+,37-36+.
What are the key properties of 2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin?
2-[3-[4-(3-bromopentoxy)phenyl]phenyl]-10,15,20-trichloro-21,23-dihydroporphyrin has a molecular weight of 730.92 g/mol, XLogP of 11.89, 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-trichloro-21,23-dihydroporphyrin is sourced from PubChem (CID 141235010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).