(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin

C19H16N4 — CID 163561716

IUPAC(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin
SMILESC1=CC2=NC1=Cc1ccc([nH]1)/C=c1/cc/c([nH]1)=C/C1CC=C2N1
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/h1-5,7-11,17,20-21,23H,6H2/b13-9-,15-11-,16-10?
InChIKeyDGCXPHDGLOUICI-XWCGUGMYSA-N
MW300.37 g/mol
LogP1.56
Rot. Bonds

About (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin

(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin (PubChem CID 163561716) has the molecular formula C19H16N4 and a molecular weight of 300.37 g/mol. Its IUPAC name is (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin.

Molecular Properties

Compound Name(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin
PubChem CID163561716
Molecular FormulaC19H16N4
Molecular Weight300.37 g/mol
Exact Mass300.14
IUPAC Name(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin
SMILESC1=CC2=NC1=Cc1ccc([nH]1)/C=c1/cc/c([nH]1)=C/C1CC=C2N1
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/h1-5,7-11,17,20-21,23H,6H2/b13-9-,15-11-,16-10?
InChIKeyDGCXPHDGLOUICI-XWCGUGMYSA-N
XLogP1.56
TPSA55.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin?
The IUPAC name of (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin (CID 163561716) is (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin.
What is the SMILES notation for (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin?
The canonical SMILES for (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin is C1=CC2=NC1=Cc1ccc([nH]1)/C=c1/cc/c([nH]1)=C/C1CC=C2N1.
What is the InChIKey of (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin?
The InChIKey is DGCXPHDGLOUICI-XWCGUGMYSA-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/h1-5,7-11,17,20-21,23H,6H2/b13-9-,15-11-,16-10?.
What are the key properties of (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin?
(5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin has a molecular weight of 300.37 g/mol, XLogP of 1.56, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z)-4,21,22,23-tetrahydro-3H-corrin is sourced from PubChem (CID 163561716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).