13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin

C27H21N5 — CID 68675656

IUPAC13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin
SMILESCCC1=C(c2ccccn2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C27H21N5/c1-2-23-25-15-21-10-8-19(30-21)13-17-6-7-18(29-17)14-20-9-11-22(31-20)16-26(32-25)27(23)24-5-3-4-12-28-24/h3-16,29,31H,2H2,1H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,25-15-,26-16-
InChIKeyDWOPKKQEKSEPQO-DBJFDTQISA-N
MW415.50 g/mol
LogP6.25
Rot. Bonds2

About 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin

13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin (PubChem CID 68675656) has the molecular formula C27H21N5 and a molecular weight of 415.50 g/mol. Its IUPAC name is 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin
PubChem CID68675656
Molecular FormulaC27H21N5
Molecular Weight415.50 g/mol
Exact Mass415.18
IUPAC Name13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin
SMILESCCC1=C(c2ccccn2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C27H21N5/c1-2-23-25-15-21-10-8-19(30-21)13-17-6-7-18(29-17)14-20-9-11-22(31-20)16-26(32-25)27(23)24-5-3-4-12-28-24/h3-16,29,31H,2H2,1H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,25-15-,26-16-
InChIKeyDWOPKKQEKSEPQO-DBJFDTQISA-N
XLogP6.25
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin?
The IUPAC name of 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin (CID 68675656) is 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin.
What is the SMILES notation for 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin?
The canonical SMILES for 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin is CCC1=C(c2ccccn2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.
What is the InChIKey of 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin?
The InChIKey is DWOPKKQEKSEPQO-DBJFDTQISA-N. The full InChI is InChI=1S/C27H21N5/c1-2-23-25-15-21-10-8-19(30-21)13-17-6-7-18(29-17)14-20-9-11-22(31-20)16-26(32-25)27(23)24-5-3-4-12-28-24/h3-16,29,31H,2H2,1H3/b17-13-,18-14-,19-13-,20-14-,21-15-,22-16-,25-15-,26-16-.
What are the key properties of 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin?
13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin has a molecular weight of 415.50 g/mol, XLogP of 6.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-12-pyridin-2-yl-21,22-dihydroporphyrin is sourced from PubChem (CID 68675656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).