1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol

C38H34N6O2 — CID 71277527

IUPAC1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol
SMILESOC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)C1
InChIInChI=1S/C38H34N6O2/c45-37(24-27-10-5-14-33(41-27)35-18-7-16-31(43-35)29-12-1-3-22-39-29)20-9-21-38(46,26-37)25-28-11-6-15-34(42-28)36-19-8-17-32(44-36)30-13-2-4-23-40-30/h1-8,10-19,22-23,45-46H,9,20-21,24-26H2
InChIKeyNRWWHDMSJCCRNU-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.55
Rot. Bonds8

About 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol

1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol (PubChem CID 71277527) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol.

Molecular Properties

Compound Name1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol
PubChem CID71277527
Molecular FormulaC38H34N6O2
Molecular Weight606.73 g/mol
Exact Mass606.27
IUPAC Name1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol
SMILESOC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)C1
InChIInChI=1S/C38H34N6O2/c45-37(24-27-10-5-14-33(41-27)35-18-7-16-31(43-35)29-12-1-3-22-39-29)20-9-21-38(46,26-37)25-28-11-6-15-34(42-28)36-19-8-17-32(44-36)30-13-2-4-23-40-30/h1-8,10-19,22-23,45-46H,9,20-21,24-26H2
InChIKeyNRWWHDMSJCCRNU-UHFFFAOYSA-N
XLogP6.55
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol?
The IUPAC name of 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol (CID 71277527) is 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol.
What is the SMILES notation for 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol?
The canonical SMILES for 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol is OC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)C1.
What is the InChIKey of 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol?
The InChIKey is NRWWHDMSJCCRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O2/c45-37(24-27-10-5-14-33(41-27)35-18-7-16-31(43-35)29-12-1-3-22-39-29)20-9-21-38(46,26-37)25-28-11-6-15-34(42-28)36-19-8-17-32(44-36)30-13-2-4-23-40-30/h1-8,10-19,22-23,45-46H,9,20-21,24-26H2.
What are the key properties of 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol?
1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol has a molecular weight of 606.73 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,3-diol is sourced from PubChem (CID 71277527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).