5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin

C54H47BrN4 — CID 66690425

IUPAC5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CBr)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C54H47BrN4/c1-29-22-32(4)48(33(5)23-29)52-42-16-14-40(56-42)51(39-12-10-38(28-55)11-13-39)41-15-17-43(57-41)53(49-34(6)24-30(2)25-35(49)7)45-19-21-47(59-45)54(46-20-18-44(52)58-46)50-36(8)26-31(3)27-37(50)9/h10-27H,28H2,1-9H3/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+
InChIKeyCITVINWHVKGXJR-MUNPMDRZSA-N
MW831.90 g/mol
LogP13.36
Rot. Bonds5

About 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin

5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin (PubChem CID 66690425) has the molecular formula C54H47BrN4 and a molecular weight of 831.90 g/mol. Its IUPAC name is 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin
PubChem CID66690425
Molecular FormulaC54H47BrN4
Molecular Weight831.90 g/mol
Exact Mass830.30
IUPAC Name5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CBr)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C54H47BrN4/c1-29-22-32(4)48(33(5)23-29)52-42-16-14-40(56-42)51(39-12-10-38(28-55)11-13-39)41-15-17-43(57-41)53(49-34(6)24-30(2)25-35(49)7)45-19-21-47(59-45)54(46-20-18-44(52)58-46)50-36(8)26-31(3)27-37(50)9/h10-27H,28H2,1-9H3/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+
InChIKeyCITVINWHVKGXJR-MUNPMDRZSA-N
XLogP13.36
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin (CID 66690425) is 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3ccc(CBr)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is CITVINWHVKGXJR-MUNPMDRZSA-N. The full InChI is InChI=1S/C54H47BrN4/c1-29-22-32(4)48(33(5)23-29)52-42-16-14-40(56-42)51(39-12-10-38(28-55)11-13-39)41-15-17-43(57-41)53(49-34(6)24-30(2)25-35(49)7)45-19-21-47(59-45)54(46-20-18-44(52)58-46)50-36(8)26-31(3)27-37(50)9/h10-27H,28H2,1-9H3/b51-40-,51-41-,52-42+,52-44+,53-43+,53-45+,54-46+,54-47+.
What are the key properties of 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin?
5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 831.90 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 66690425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).