1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

C44H44Cl2N4O4 — CID 139125979

IUPAC1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H10.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-10H;1-4H3;2*1-3,8-9H
InChIKeyLTYWAPMTQLJJJB-UHFFFAOYSA-N
MW763.77 g/mol
LogP10.83
Rot. Bonds4

About 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139125979) has the molecular formula C44H44Cl2N4O4 and a molecular weight of 763.77 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Name1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
PubChem CID139125979
Molecular FormulaC44H44Cl2N4O4
Molecular Weight763.77 g/mol
Exact Mass762.27
IUPAC Name1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H10.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-10H;1-4H3;2*1-3,8-9H
InChIKeyLTYWAPMTQLJJJB-UHFFFAOYSA-N
XLogP10.83
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.77
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The IUPAC name of 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (CID 139125979) is 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The canonical SMILES for 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is Cc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The InChIKey is LTYWAPMTQLJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C12H10.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-10H;1-4H3;2*1-3,8-9H.
What are the key properties of 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 763.77 g/mol, XLogP of 10.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139125979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).