tert-butyl 23H-porphyrin-21-carboxylate

C25H22N4O2 — CID 151417779

IUPACtert-butyl 23H-porphyrin-21-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc1cc1nc(cc3ccc(cc4nc(c2)C=C4)[nH]3)C=C1
InChIInChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-22-10-11-23(29)15-21-9-7-19(28-21)13-17-5-4-16(26-17)12-18-6-8-20(14-22)27-18/h4-15,26H,1-3H3/b16-12-,17-13-,18-12-,19-13-,20-14-,21-15-,22-14-,23-15-
InChIKeyOZWPCSHSIJBABT-STYOPWGRSA-N
MW410.48 g/mol
LogP5.91
Rot. Bonds

About tert-butyl 23H-porphyrin-21-carboxylate

tert-butyl 23H-porphyrin-21-carboxylate (PubChem CID 151417779) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 23H-porphyrin-21-carboxylate.

Molecular Properties

Compound Nametert-butyl 23H-porphyrin-21-carboxylate
PubChem CID151417779
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nametert-butyl 23H-porphyrin-21-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccc1cc1nc(cc3ccc(cc4nc(c2)C=C4)[nH]3)C=C1
InChIInChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-22-10-11-23(29)15-21-9-7-19(28-21)13-17-5-4-16(26-17)12-18-6-8-20(14-22)27-18/h4-15,26H,1-3H3/b16-12-,17-13-,18-12-,19-13-,20-14-,21-15-,22-14-,23-15-
InChIKeyOZWPCSHSIJBABT-STYOPWGRSA-N
XLogP5.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

21,23-dihydroporphyrin;trihydrochloride
CID 172691359
tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate
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CID 88628527
CID 88628527
21,22-dihydroporphyrin;iron;methylsulfinylmethane
CID 174947613
cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949
23,24-dihydroporphyrin-5-carboxylic acid
CID 68520864
tert-butyl 2,6-dimethylbenzimidazole-1-carboxylate
CID 143547748
cobalt;21,22-dihydroporphyrin;1,3,5-triazine
CID 175225634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 23H-porphyrin-21-carboxylate?
The IUPAC name of tert-butyl 23H-porphyrin-21-carboxylate (CID 151417779) is tert-butyl 23H-porphyrin-21-carboxylate.
What is the SMILES notation for tert-butyl 23H-porphyrin-21-carboxylate?
The canonical SMILES for tert-butyl 23H-porphyrin-21-carboxylate is CC(C)(C)OC(=O)n1c2ccc1cc1nc(cc3ccc(cc4nc(c2)C=C4)[nH]3)C=C1.
What is the InChIKey of tert-butyl 23H-porphyrin-21-carboxylate?
The InChIKey is OZWPCSHSIJBABT-STYOPWGRSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-22-10-11-23(29)15-21-9-7-19(28-21)13-17-5-4-16(26-17)12-18-6-8-20(14-22)27-18/h4-15,26H,1-3H3/b16-12-,17-13-,18-12-,19-13-,20-14-,21-15-,22-14-,23-15-.
What are the key properties of tert-butyl 23H-porphyrin-21-carboxylate?
tert-butyl 23H-porphyrin-21-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 5.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 23H-porphyrin-21-carboxylate is sourced from PubChem (CID 151417779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).