bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

C42H40Cl2N6O4 — CID 139125978

IUPACbis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H10N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h1-10H;1-8H;1-4H3;2*1-3,8-9H/b2-1+;;;;
InChIKeyYZFMRUSQRZRHHU-MBCFVHIPSA-N
MW763.73 g/mol
LogP10.00
Rot. Bonds3

About bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139125978) has the molecular formula C42H40Cl2N6O4 and a molecular weight of 763.73 g/mol. Its IUPAC name is bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Namebis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
PubChem CID139125978
Molecular FormulaC42H40Cl2N6O4
Molecular Weight763.73 g/mol
Exact Mass762.25
IUPAC Namebis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESC(=C/c1ccncc1)\c1ccncc1.Cc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H10N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h1-10H;1-8H;1-4H3;2*1-3,8-9H/b2-1+;;;;
InChIKeyYZFMRUSQRZRHHU-MBCFVHIPSA-N
XLogP10.00
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.73
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The IUPAC name of bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (CID 139125978) is bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The canonical SMILES for bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is C(=C/c1ccncc1)\c1ccncc1.Cc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The InChIKey is YZFMRUSQRZRHHU-MBCFVHIPSA-N. The full InChI is InChI=1S/C12H10N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h1-10H;1-8H;1-4H3;2*1-3,8-9H/b2-1+;;;;.
What are the key properties of bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 763.73 g/mol, XLogP of 10.00, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorobenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139125978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).