1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol

C40H45NO2 — CID 70482599

IUPAC1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1ccc(COCc2ccc(C(C)(C)C)cc2)cc1.OC(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C22H30O.C18H15NO/c1-21(2,3)19-11-7-17(8-12-19)15-23-16-18-9-13-20(14-10-18)22(4,5)6;20-18(17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h7-14H,15-16H2,1-6H3;1-13,18,20H
InChIKeyZRRSKFAKIOZPLN-UHFFFAOYSA-N
MW571.81 g/mol
LogP9.83
Rot. Bonds7

About 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol

1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol (PubChem CID 70482599) has the molecular formula C40H45NO2 and a molecular weight of 571.81 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol
PubChem CID70482599
Molecular FormulaC40H45NO2
Molecular Weight571.81 g/mol
Exact Mass571.35
IUPAC Name1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1ccc(COCc2ccc(C(C)(C)C)cc2)cc1.OC(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C22H30O.C18H15NO/c1-21(2,3)19-11-7-17(8-12-19)15-23-16-18-9-13-20(14-10-18)22(4,5)6;20-18(17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h7-14H,15-16H2,1-6H3;1-13,18,20H
InChIKeyZRRSKFAKIOZPLN-UHFFFAOYSA-N
XLogP9.83
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-pyridin-3-ylmethanol
CID 23302982
3-[phenyl-[(4-phenylphenyl)methoxy]methyl]pyridine
CID 13236918
(4-propylphenyl)-pyridin-3-ylmethanol
CID 61087023
2-(4-tert-butylphenyl)-2-pyridin-3-ylacetic acid
CID 116824819
3-amino-1-(4-tert-butylphenyl)-2-pyridin-3-ylpropan-1-ol
CID 80522541
[4-(diethoxymethyl)phenyl]-pyridin-3-ylmethanol
CID 10401799
3-[4-[hydroxy(pyridin-3-yl)methyl]phenyl]propanoic acid;hydrochloride
CID 70505959
1-(4-phenylphenyl)-2-pyridin-3-ylethanol
CID 65455131
3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
(6-methyl-3-pyridinyl)-(4-phenylphenyl)methanol
CID 63895075
(3-methyl-4-phenoxyphenyl)-pyridin-3-ylmethanol
CID 70620359
(2-phenylphenyl)-pyridin-3-ylmethanol;3-prop-2-enoxyprop-1-ene
CID 70532937

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol (CID 70482599) is 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol is CC(C)(C)c1ccc(COCc2ccc(C(C)(C)C)cc2)cc1.OC(c1ccc(-c2ccccc2)cc1)c1cccnc1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol?
The InChIKey is ZRRSKFAKIOZPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O.C18H15NO/c1-21(2,3)19-11-7-17(8-12-19)15-23-16-18-9-13-20(14-10-18)22(4,5)6;20-18(17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h7-14H,15-16H2,1-6H3;1-13,18,20H.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol?
1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol has a molecular weight of 571.81 g/mol, XLogP of 9.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylphenyl)methoxymethyl]benzene;(4-phenylphenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 70482599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).