(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin

C28H30N4 — CID 141058438

IUPAC(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin
SMILESC=CC1=C2/C=C3\N=C(/C=c4\[nH]/c(cc4C)=C\C4=N/C(=C\[C@@H](N2)[C@@H]1C)C(C)=C4)C(CC)=C3C
InChIInChI=1S/C28H30N4/c1-7-21-18(6)26-14-28-22(8-2)17(5)25(31-28)12-23-15(3)9-19(29-23)11-20-10-16(4)24(30-20)13-27(21)32-26/h8-14,17,25,30-31H,2,7H2,1,3-6H3/b20-11-,23-12-,24-13-,26-14-/t17-,25-/m1/s1
InChIKeyLAIVMMNKRJKZAG-DJQRPQESSA-N
MW422.58 g/mol
LogP4.30
Rot. Bonds2

About (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin

(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin (PubChem CID 141058438) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin.

Molecular Properties

Compound Name(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin
PubChem CID141058438
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin
SMILESC=CC1=C2/C=C3\N=C(/C=c4\[nH]/c(cc4C)=C\C4=N/C(=C\[C@@H](N2)[C@@H]1C)C(C)=C4)C(CC)=C3C
InChIInChI=1S/C28H30N4/c1-7-21-18(6)26-14-28-22(8-2)17(5)25(31-28)12-23-15(3)9-19(29-23)11-20-10-16(4)24(30-20)13-27(21)32-26/h8-14,17,25,30-31H,2,7H2,1,3-6H3/b20-11-,23-12-,24-13-,26-14-/t17-,25-/m1/s1
InChIKeyLAIVMMNKRJKZAG-DJQRPQESSA-N
XLogP4.30
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin?
The IUPAC name of (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin (CID 141058438) is (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin.
What is the SMILES notation for (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin?
The canonical SMILES for (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin is C=CC1=C2/C=C3\N=C(/C=c4\[nH]/c(cc4C)=C\C4=N/C(=C\[C@@H](N2)[C@@H]1C)C(C)=C4)C(CC)=C3C.
What is the InChIKey of (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin?
The InChIKey is LAIVMMNKRJKZAG-DJQRPQESSA-N. The full InChI is InChI=1S/C28H30N4/c1-7-21-18(6)26-14-28-22(8-2)17(5)25(31-28)12-23-15(3)9-19(29-23)11-20-10-16(4)24(30-20)13-27(21)32-26/h8-14,17,25,30-31H,2,7H2,1,3-6H3/b20-11-,23-12-,24-13-,26-14-/t17-,25-/m1/s1.
What are the key properties of (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin?
(1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin has a molecular weight of 422.58 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,10Z,14Z,19Z)-3-ethenyl-8-ethyl-2,7,12,18-tetramethyl-1,2,21,23-tetrahydroporphyrin is sourced from PubChem (CID 141058438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).