5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol

C36H45ClN4O — CID 137271346

IUPAC5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)C(CC)(CC)/C(=C(\Cl)C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC
InChIInChI=1S/C36H45ClN4O/c1-9-20-21(10-2)28-18-30-24(13-5)25(14-6)33(40-30)32(37)34-36(15-7,16-8)35(42)31(41-34)19-29-23(12-4)22(11-3)27(39-29)17-26(20)38-28/h17-19,41-42H,9-16H2,1-8H3/b26-17-,29-19-,30-18-,34-32+
InChIKeyYEMWWENFTNWXRO-NZSHMREWSA-N
MW585.24 g/mol
LogP9.99
Rot. Bonds8

About 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol

5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol (PubChem CID 137271346) has the molecular formula C36H45ClN4O and a molecular weight of 585.24 g/mol. Its IUPAC name is 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol.

Molecular Properties

Compound Name5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
PubChem CID137271346
Molecular FormulaC36H45ClN4O
Molecular Weight585.24 g/mol
Exact Mass584.33
IUPAC Name5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)C(CC)(CC)/C(=C(\Cl)C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC
InChIInChI=1S/C36H45ClN4O/c1-9-20-21(10-2)28-18-30-24(13-5)25(14-6)33(40-30)32(37)34-36(15-7,16-8)35(42)31(41-34)19-29-23(12-4)22(11-3)27(39-29)17-26(20)38-28/h17-19,41-42H,9-16H2,1-8H3/b26-17-,29-19-,30-18-,34-32+
InChIKeyYEMWWENFTNWXRO-NZSHMREWSA-N
XLogP9.99
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.24
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol 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

(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
CID 137271343
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
Magnesium,[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-(SP-4-1)-
CID 6327391
copper;2,3,5,7,8,10,12,13-octaethylporphyrin
CID 66663117
N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
CID 636120
5,10,15,20-tetrachloro-2,3,7,8,12,13,17,18-octaethylporphyrin
CID 67705161
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
CID 67673633
CID 53388707
CID 53388707
2-ethyl-3-methylporphyrin
CID 67743305
2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
CID 136786573
methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate
CID 135518819
(3R)-16-ethenyl-11-ethyl-3,12,17,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19,21-dodecaen-4-ol
CID 162369658

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol?
The IUPAC name of 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol (CID 137271346) is 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol.
What is the SMILES notation for 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol?
The canonical SMILES for 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)C(CC)(CC)/C(=C(\Cl)C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC.
What is the InChIKey of 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol?
The InChIKey is YEMWWENFTNWXRO-NZSHMREWSA-N. The full InChI is InChI=1S/C36H45ClN4O/c1-9-20-21(10-2)28-18-30-24(13-5)25(14-6)33(40-30)32(37)34-36(15-7,16-8)35(42)31(41-34)19-29-23(12-4)22(11-3)27(39-29)17-26(20)38-28/h17-19,41-42H,9-16H2,1-8H3/b26-17-,29-19-,30-18-,34-32+.
What are the key properties of 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol?
5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol has a molecular weight of 585.24 g/mol, XLogP of 9.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol is sourced from PubChem (CID 137271346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).