12,13-dichloro-21,22-dihydroporphyrin

C20H12Cl2N4 — CID 66823775

IUPAC12,13-dichloro-21,22-dihydroporphyrin
SMILESClC1=C(Cl)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C20H12Cl2N4/c21-19-17-9-15-5-3-13(24-15)7-11-1-2-12(23-11)8-14-4-6-16(25-14)10-18(26-17)20(19)22/h1-10,23-24H/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-
InChIKeyGHZASQBUMWMNPT-ITJRXXQTSA-N
MW379.25 g/mol
LogP5.79
Rot. Bonds

About 12,13-dichloro-21,22-dihydroporphyrin

12,13-dichloro-21,22-dihydroporphyrin (PubChem CID 66823775) has the molecular formula C20H12Cl2N4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 12,13-dichloro-21,22-dihydroporphyrin.

Molecular Properties

Compound Name12,13-dichloro-21,22-dihydroporphyrin
PubChem CID66823775
Molecular FormulaC20H12Cl2N4
Molecular Weight379.25 g/mol
Exact Mass378.04
IUPAC Name12,13-dichloro-21,22-dihydroporphyrin
SMILESClC1=C(Cl)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C20H12Cl2N4/c21-19-17-9-15-5-3-13(24-15)7-11-1-2-12(23-11)8-14-4-6-16(25-14)10-18(26-17)20(19)22/h1-10,23-24H/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-
InChIKeyGHZASQBUMWMNPT-ITJRXXQTSA-N
XLogP5.79
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12,13-dichloro-21,22-dihydroporphyrin?
The IUPAC name of 12,13-dichloro-21,22-dihydroporphyrin (CID 66823775) is 12,13-dichloro-21,22-dihydroporphyrin.
What is the SMILES notation for 12,13-dichloro-21,22-dihydroporphyrin?
The canonical SMILES for 12,13-dichloro-21,22-dihydroporphyrin is ClC1=C(Cl)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.
What is the InChIKey of 12,13-dichloro-21,22-dihydroporphyrin?
The InChIKey is GHZASQBUMWMNPT-ITJRXXQTSA-N. The full InChI is InChI=1S/C20H12Cl2N4/c21-19-17-9-15-5-3-13(24-15)7-11-1-2-12(23-11)8-14-4-6-16(25-14)10-18(26-17)20(19)22/h1-10,23-24H/b11-7-,12-8-,13-7-,14-8-,15-9-,16-10-,17-9-,18-10-.
What are the key properties of 12,13-dichloro-21,22-dihydroporphyrin?
12,13-dichloro-21,22-dihydroporphyrin has a molecular weight of 379.25 g/mol, XLogP of 5.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dichloro-21,22-dihydroporphyrin is sourced from PubChem (CID 66823775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).