1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol

C38H34N6O2 — CID 3044408

IUPAC1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol
SMILESOC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CC1
InChIInChI=1S/C38H34N6O2/c45-37(25-27-9-5-13-33(41-27)35-17-7-15-31(43-35)29-11-1-3-23-39-29)19-21-38(46,22-20-37)26-28-10-6-14-34(42-28)36-18-8-16-32(44-36)30-12-2-4-24-40-30/h1-18,23-24,45-46H,19-22,25-26H2
InChIKeyXYZJLDPBRQYPDV-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.55
Rot. Bonds8

About 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol

1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol (PubChem CID 3044408) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol.

Molecular Properties

Compound Name1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol
PubChem CID3044408
Molecular FormulaC38H34N6O2
Molecular Weight606.73 g/mol
Exact Mass606.27
IUPAC Name1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol
SMILESOC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CC1
InChIInChI=1S/C38H34N6O2/c45-37(25-27-9-5-13-33(41-27)35-17-7-15-31(43-35)29-11-1-3-23-39-29)19-21-38(46,22-20-37)26-28-10-6-14-34(42-28)36-18-8-16-32(44-36)30-12-2-4-24-40-30/h1-18,23-24,45-46H,19-22,25-26H2
InChIKeyXYZJLDPBRQYPDV-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 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol?
The IUPAC name of 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol (CID 3044408) is 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol.
What is the SMILES notation for 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol?
The canonical SMILES for 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol is OC1(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CCC(O)(Cc2cccc(-c3cccc(-c4ccccn4)n3)n2)CC1.
What is the InChIKey of 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol?
The InChIKey is XYZJLDPBRQYPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O2/c45-37(25-27-9-5-13-33(41-27)35-17-7-15-31(43-35)29-11-1-3-23-39-29)19-21-38(46,22-20-37)26-28-10-6-14-34(42-28)36-18-8-16-32(44-36)30-12-2-4-24-40-30/h1-18,23-24,45-46H,19-22,25-26H2.
What are the key properties of 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol?
1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-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 1,4-bis[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]cyclohexane-1,4-diol is sourced from PubChem (CID 3044408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).