5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin

C37H33N7 — CID 67104658

IUPAC5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin
SMILESCN1C=CC=CC1/C1=C2\C=CC(=N2)/C(C2C=CC=CN2C)=C2/C=CC(=N2)/C(C2C=CC=CN2C)=c2/cc/c([nH]2)=C2\C=CC1=N2
InChIInChI=1S/C37H33N7/c1-42-21-7-4-10-32(42)35-26-15-13-24(38-26)25-14-16-27(39-25)36(33-11-5-8-22-43(33)2)29-18-20-31(41-29)37(30-19-17-28(35)40-30)34-12-6-9-23-44(34)3/h4-23,32-34,38H,1-3H3/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyYUOXDJMAJUYMEE-QKUKPUCPSA-N
MW575.72 g/mol
LogP3.98
Rot. Bonds3

About 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin

5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin (PubChem CID 67104658) has the molecular formula C37H33N7 and a molecular weight of 575.72 g/mol. Its IUPAC name is 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin
PubChem CID67104658
Molecular FormulaC37H33N7
Molecular Weight575.72 g/mol
Exact Mass575.28
IUPAC Name5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin
SMILESCN1C=CC=CC1/C1=C2\C=CC(=N2)/C(C2C=CC=CN2C)=C2/C=CC(=N2)/C(C2C=CC=CN2C)=c2/cc/c([nH]2)=C2\C=CC1=N2
InChIInChI=1S/C37H33N7/c1-42-21-7-4-10-32(42)35-26-15-13-24(38-26)25-14-16-27(39-25)36(33-11-5-8-22-43(33)2)29-18-20-31(41-29)37(30-19-17-28(35)40-30)34-12-6-9-23-44(34)3/h4-23,32-34,38H,1-3H3/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+
InChIKeyYUOXDJMAJUYMEE-QKUKPUCPSA-N
XLogP3.98
TPSA62.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin?
The IUPAC name of 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin (CID 67104658) is 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin.
What is the SMILES notation for 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin?
The canonical SMILES for 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin is CN1C=CC=CC1/C1=C2\C=CC(=N2)/C(C2C=CC=CN2C)=C2/C=CC(=N2)/C(C2C=CC=CN2C)=c2/cc/c([nH]2)=C2\C=CC1=N2.
What is the InChIKey of 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin?
The InChIKey is YUOXDJMAJUYMEE-QKUKPUCPSA-N. The full InChI is InChI=1S/C37H33N7/c1-42-21-7-4-10-32(42)35-26-15-13-24(38-26)25-14-16-27(39-25)36(33-11-5-8-22-43(33)2)29-18-20-31(41-29)37(30-19-17-28(35)40-30)34-12-6-9-23-44(34)3/h4-23,32-34,38H,1-3H3/b25-24-,35-26+,35-28+,36-27+,36-29+,37-30+,37-31+.
What are the key properties of 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin?
5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin has a molecular weight of 575.72 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methyl-2H-pyridin-2-yl)-21H-corrin is sourced from PubChem (CID 67104658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).