5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine

C66H61ClN2 — CID 138744098

IUPAC5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3Cl)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1
InChIInChI=1S/C66H61ClN2/c1-65(2,3)51-31-33-53(58(38-51)60-42-68-63(46-25-15-9-16-26-46)40-56(60)44-21-11-7-12-22-44)48-35-49(37-50(36-48)55-29-19-20-30-62(55)67)54-34-32-52(66(4,5)6)39-59(54)61-43-69-64(47-27-17-10-18-28-47)41-57(61)45-23-13-8-14-24-45/h7-34,38-43,48-50H,35-37H2,1-6H3
InChIKeyUNKZRGHODAOEGC-UHFFFAOYSA-N
MW917.68 g/mol
LogP18.56
Rot. Bonds9

About 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine

5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine (PubChem CID 138744098) has the molecular formula C66H61ClN2 and a molecular weight of 917.68 g/mol. Its IUPAC name is 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine.

Molecular Properties

Compound Name5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine
PubChem CID138744098
Molecular FormulaC66H61ClN2
Molecular Weight917.68 g/mol
Exact Mass916.45
IUPAC Name5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3Cl)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1
InChIInChI=1S/C66H61ClN2/c1-65(2,3)51-31-33-53(58(38-51)60-42-68-63(46-25-15-9-16-26-46)40-56(60)44-21-11-7-12-22-44)48-35-49(37-50(36-48)55-29-19-20-30-62(55)67)54-34-32-52(66(4,5)6)39-59(54)61-43-69-64(47-27-17-10-18-28-47)41-57(61)45-23-13-8-14-24-45/h7-34,38-43,48-50H,35-37H2,1-6H3
InChIKeyUNKZRGHODAOEGC-UHFFFAOYSA-N
XLogP18.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.68
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine?
The IUPAC name of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine (CID 138744098) is 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine.
What is the SMILES notation for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine?
The canonical SMILES for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine is CC(C)(C)c1ccc(C2CC(c3ccccc3Cl)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1.
What is the InChIKey of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine?
The InChIKey is UNKZRGHODAOEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61ClN2/c1-65(2,3)51-31-33-53(58(38-51)60-42-68-63(46-25-15-9-16-26-46)40-56(60)44-21-11-7-12-22-44)48-35-49(37-50(36-48)55-29-19-20-30-62(55)67)54-34-32-52(66(4,5)6)39-59(54)61-43-69-64(47-27-17-10-18-28-47)41-57(61)45-23-13-8-14-24-45/h7-34,38-43,48-50H,35-37H2,1-6H3.
What are the key properties of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine?
5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine has a molecular weight of 917.68 g/mol, XLogP of 18.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(2-chlorophenyl)cyclohexyl]phenyl]-2,4-diphenylpyridine is sourced from PubChem (CID 138744098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).