1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole

C39H54N2 — CID 70215442

IUPAC1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole
SMILESC1=CN(c2c(C3CCCCC3)cccc2C2CCCCC2)CN1c1c(C2CCCCC2)cccc1C1CCCCC1
InChIInChI=1S/C39H54N2/c1-5-15-30(16-6-1)34-23-13-24-35(31-17-7-2-8-18-31)38(34)40-27-28-41(29-40)39-36(32-19-9-3-10-20-32)25-14-26-37(39)33-21-11-4-12-22-33/h13-14,23-28,30-33H,1-12,15-22,29H2
InChIKeyPWIARJBDBGPEME-UHFFFAOYSA-N
MW550.88 g/mol
LogP11.63
Rot. Bonds6

About 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole

1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole (PubChem CID 70215442) has the molecular formula C39H54N2 and a molecular weight of 550.88 g/mol. Its IUPAC name is 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole.

Molecular Properties

Compound Name1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole
PubChem CID70215442
Molecular FormulaC39H54N2
Molecular Weight550.88 g/mol
Exact Mass550.43
IUPAC Name1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole
SMILESC1=CN(c2c(C3CCCCC3)cccc2C2CCCCC2)CN1c1c(C2CCCCC2)cccc1C1CCCCC1
InChIInChI=1S/C39H54N2/c1-5-15-30(16-6-1)34-23-13-24-35(31-17-7-2-8-18-31)38(34)40-27-28-41(29-40)39-36(32-19-9-3-10-20-32)25-14-26-37(39)33-21-11-4-12-22-33/h13-14,23-28,30-33H,1-12,15-22,29H2
InChIKeyPWIARJBDBGPEME-UHFFFAOYSA-N
XLogP11.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole?
The IUPAC name of 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole (CID 70215442) is 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole.
What is the SMILES notation for 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole?
The canonical SMILES for 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole is C1=CN(c2c(C3CCCCC3)cccc2C2CCCCC2)CN1c1c(C2CCCCC2)cccc1C1CCCCC1.
What is the InChIKey of 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole?
The InChIKey is PWIARJBDBGPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2/c1-5-15-30(16-6-1)34-23-13-24-35(31-17-7-2-8-18-31)38(34)40-27-28-41(29-40)39-36(32-19-9-3-10-20-32)25-14-26-37(39)33-21-11-4-12-22-33/h13-14,23-28,30-33H,1-12,15-22,29H2.
What are the key properties of 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole?
1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole has a molecular weight of 550.88 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dicyclohexylphenyl)-2H-imidazole is sourced from PubChem (CID 70215442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).