2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin

C21H20N4 — CID 123790072

IUPAC2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin
SMILESCc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=CC1=CC(C)C=2N1
InChIInChI=1S/C21H20N4/c1-12-8-20-21-13(2)7-18(24-21)10-16-4-3-14(22-16)9-15-5-6-17(23-15)11-19(12)25-20/h3-11,13,22-25H,1-2H3
InChIKeyZPBPAOLYFBOEDU-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.66
Rot. Bonds

About 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin

2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin (PubChem CID 123790072) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin.

Molecular Properties

Compound Name2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin
PubChem CID123790072
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin
SMILESCc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=CC1=CC(C)C=2N1
InChIInChI=1S/C21H20N4/c1-12-8-20-21-13(2)7-18(24-21)10-16-4-3-14(22-16)9-15-5-6-17(23-15)11-19(12)25-20/h3-11,13,22-25H,1-2H3
InChIKeyZPBPAOLYFBOEDU-UHFFFAOYSA-N
XLogP0.66
TPSA59.40 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin?
The IUPAC name of 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin (CID 123790072) is 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin.
What is the SMILES notation for 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin?
The canonical SMILES for 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin is Cc1cc2[nH]c1=Cc1ccc([nH]1)C=c1ccc([nH]1)=CC1=CC(C)C=2N1.
What is the InChIKey of 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin?
The InChIKey is ZPBPAOLYFBOEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-12-8-20-21-13(2)7-18(24-21)10-16-4-3-14(22-16)9-15-5-6-17(23-15)11-19(12)25-20/h3-11,13,22-25H,1-2H3.
What are the key properties of 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin?
2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin has a molecular weight of 328.42 g/mol, XLogP of 0.66, 0 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dimethyl-21,22,23,24-tetrahydro-2H-corrin is sourced from PubChem (CID 123790072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).