methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate

C28H20N4O2 — CID 141483359

IUPACmethyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3
InChIInChI=1S/C28H20N4O2/c1-34-28(33)27-25-16-23-12-10-21(31-23)14-19-8-7-18(29-19)13-20-9-11-22(30-20)15-24(32-25)26(27)17-5-3-2-4-6-17/h2-16,31-32H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-
InChIKeySCGQUTQTAQMXFB-BUCFDQHZSA-N
MW444.49 g/mol
LogP6.11
Rot. Bonds2

About methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate

methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate (PubChem CID 141483359) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
PubChem CID141483359
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Namemethyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3
InChIInChI=1S/C28H20N4O2/c1-34-28(33)27-25-16-23-12-10-21(31-23)14-19-8-7-18(29-19)13-20-9-11-22(30-20)15-24(32-25)26(27)17-5-3-2-4-6-17/h2-16,31-32H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-
InChIKeySCGQUTQTAQMXFB-BUCFDQHZSA-N
XLogP6.11
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

21,22-dihydroporphyrin;phenol
CID 162242849
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
12-methoxy-13-phenyl-21,22-dihydroporphyrin
CID 23052210
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
(3,5,7,8-tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite
CID 137225556
CID 175757831
CID 175757831
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
methyl 4-[2,3,21-tris(4-methoxycarbonylphenyl)-23H-porphyrin-5-yl]benzoate
CID 174837960
21,22-dihydroporphyrin;formic acid
CID 174388961

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate?
The IUPAC name of methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate (CID 141483359) is methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate is COC(=O)c1c(-c2ccccc2)c2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C=C3.
What is the InChIKey of methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate?
The InChIKey is SCGQUTQTAQMXFB-BUCFDQHZSA-N. The full InChI is InChI=1S/C28H20N4O2/c1-34-28(33)27-25-16-23-12-10-21(31-23)14-19-8-7-18(29-19)13-20-9-11-22(30-20)15-24(32-25)26(27)17-5-3-2-4-6-17/h2-16,31-32H,1H3/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-.
What are the key properties of methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate?
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate is sourced from PubChem (CID 141483359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).