2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin

C45H29ClN4 — CID 174861119

IUPAC2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
SMILESClCc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C45H29ClN4/c46-28-29-16-18-30(19-17-29)36-27-35-26-34-20-21-37(47-34)42(31-10-4-1-5-11-31)38-22-23-39(49-38)43(32-12-6-2-7-13-32)40-24-25-41(50-40)44(45(36)48-35)33-14-8-3-9-15-33/h1-27H,28H2/b34-26-,35-26-,42-37-,42-38-,43-39-,43-40-,44-41-,45-44-
InChIKeyMPHSLNQTSCMFQF-VVKQFSPQSA-N
MW661.21 g/mol
LogP10.43
Rot. Bonds5

About 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin

2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin (PubChem CID 174861119) has the molecular formula C45H29ClN4 and a molecular weight of 661.21 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
PubChem CID174861119
Molecular FormulaC45H29ClN4
Molecular Weight661.21 g/mol
Exact Mass660.21
IUPAC Name2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin
SMILESClCc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1
InChIInChI=1S/C45H29ClN4/c46-28-29-16-18-30(19-17-29)36-27-35-26-34-20-21-37(47-34)42(31-10-4-1-5-11-31)38-22-23-39(49-38)43(32-12-6-2-7-13-32)40-24-25-41(50-40)44(45(36)48-35)33-14-8-3-9-15-33/h1-27H,28H2/b34-26-,35-26-,42-37-,42-38-,43-39-,43-40-,44-41-,45-44-
InChIKeyMPHSLNQTSCMFQF-VVKQFSPQSA-N
XLogP10.43
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.21
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 518895
CID 518895
8,10,12,13,15-Pentafluoro-2,3,5,7-tetraphenylporphyrin
CID 66696861
2,3,5,7-Tetrakis(2-fluorophenyl)porphyrin
CID 67905133
2,3,5,7,8,10,12,20-Octafluoro-13,15,17,18-tetraphenylporphyrin
CID 87923894
2,3,5,7-Tetraphenyl-8-(trifluoromethyl)porphyrin
CID 175231803
2-(2,3,4,5,6-Pentafluorophenyl)-3,5,7,8-tetraphenylporphyrin
CID 175371887
(5,10,15,20-Tetraphenylporphyrin cation-radical)(oxo)iron(IV)
CID 60182260
2,3,5,7-Tetrakis(4-fluorophenyl)porphyrin
CID 67743327
Nickel;5,10,15,20-tetraphenylporphyrin
CID 518894
CID 5492157
CID 5492157
2,3,5,7-Tetraphenylporphyrin
CID 66584706
2,3,5,7-Tetrakis(2,4,6-trimethylphenyl)porphyrin;ZINC
CID 66586538

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin (CID 174861119) is 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin is ClCc1ccc(C2=CC3=N/C2=C(/c2ccccc2)C2=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\3)C=C5)C=C4)C=C2)cc1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin?
The InChIKey is MPHSLNQTSCMFQF-VVKQFSPQSA-N. The full InChI is InChI=1S/C45H29ClN4/c46-28-29-16-18-30(19-17-29)36-27-35-26-34-20-21-37(47-34)42(31-10-4-1-5-11-31)38-22-23-39(49-38)43(32-12-6-2-7-13-32)40-24-25-41(50-40)44(45(36)48-35)33-14-8-3-9-15-33/h1-27H,28H2/b34-26-,35-26-,42-37-,42-38-,43-39-,43-40-,44-41-,45-44-.
What are the key properties of 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin?
2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin has a molecular weight of 661.21 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-10,15,20-triphenylporphyrin is sourced from PubChem (CID 174861119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).