2,3,4,21-tetrahydro-1H-corrin

C19H16N4 — CID 66730561

IUPAC2,3,4,21-tetrahydro-1H-corrin
SMILESC1=CC2=NC1=CC1CCC(N1)C1=NC(=CC3=NC(=C2)C=C3)C=C1
InChIInChI=1S/C19H16N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-5,7,9-11,17,19,23H,6,8H2
InChIKeyZTBACQVZIIFIEH-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.80
Rot. Bonds

About 2,3,4,21-tetrahydro-1H-corrin

2,3,4,21-tetrahydro-1H-corrin (PubChem CID 66730561) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is 2,3,4,21-tetrahydro-1H-corrin.

Molecular Properties

Compound Name2,3,4,21-tetrahydro-1H-corrin
PubChem CID66730561
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name2,3,4,21-tetrahydro-1H-corrin
SMILESC1=CC2=NC1=CC1CCC(N1)C1=NC(=CC3=NC(=C2)C=C3)C=C1
InChIInChI=1S/C19H16N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-5,7,9-11,17,19,23H,6,8H2
InChIKeyZTBACQVZIIFIEH-UHFFFAOYSA-N
XLogP2.80
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,21-tetrahydro-1H-corrin?
The IUPAC name of 2,3,4,21-tetrahydro-1H-corrin (CID 66730561) is 2,3,4,21-tetrahydro-1H-corrin.
What is the SMILES notation for 2,3,4,21-tetrahydro-1H-corrin?
The canonical SMILES for 2,3,4,21-tetrahydro-1H-corrin is C1=CC2=NC1=CC1CCC(N1)C1=NC(=CC3=NC(=C2)C=C3)C=C1.
What is the InChIKey of 2,3,4,21-tetrahydro-1H-corrin?
The InChIKey is ZTBACQVZIIFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-5,7,9-11,17,19,23H,6,8H2.
What are the key properties of 2,3,4,21-tetrahydro-1H-corrin?
2,3,4,21-tetrahydro-1H-corrin has a molecular weight of 300.37 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,21-tetrahydro-1H-corrin is sourced from PubChem (CID 66730561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).