2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine

C78H77N3 — CID 153439099

IUPAC2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4C4CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)C4)cc3)cc2CC2CCCCC2)c([2H])c1[2H]
InChIInChI=1S/C78H77N3/c1-77(2,3)65-41-43-79-75(50-65)59-37-31-56(32-38-59)68-24-14-17-27-71(68)63-46-62(47-64(48-63)72-28-18-15-25-69(72)57-33-39-60(40-34-57)76-51-66(42-44-80-76)78(4,5)6)70-26-16-13-23-67(70)55-29-35-58(36-30-55)74-49-61(45-53-19-9-7-10-20-53)73(52-81-74)54-21-11-8-12-22-54/h8,11-18,21-44,49-53,62-64H,7,9-10,19-20,45-48H2,1-6H3/i8D,11D,12D,21D,22D
InChIKeyPXQWUDDNQDIOKL-XHBIDPJZSA-N
MW1061.53 g/mol
LogP21.09
Rot. Bonds12

About 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine (PubChem CID 153439099) has the molecular formula C78H77N3 and a molecular weight of 1061.53 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine
PubChem CID153439099
Molecular FormulaC78H77N3
Molecular Weight1061.53 g/mol
Exact Mass1060.64
IUPAC Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4C4CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)C4)cc3)cc2CC2CCCCC2)c([2H])c1[2H]
InChIInChI=1S/C78H77N3/c1-77(2,3)65-41-43-79-75(50-65)59-37-31-56(32-38-59)68-24-14-17-27-71(68)63-46-62(47-64(48-63)72-28-18-15-25-69(72)57-33-39-60(40-34-57)76-51-66(42-44-80-76)78(4,5)6)70-26-16-13-23-67(70)55-29-35-58(36-30-55)74-49-61(45-53-19-9-7-10-20-53)73(52-81-74)54-21-11-8-12-22-54/h8,11-18,21-44,49-53,62-64H,7,9-10,19-20,45-48H2,1-6H3/i8D,11D,12D,21D,22D
InChIKeyPXQWUDDNQDIOKL-XHBIDPJZSA-N
XLogP21.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.53
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine (CID 153439099) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine is [2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4C4CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)CC(c5ccccc5-c5ccc(-c6cc(C(C)(C)C)ccn6)cc5)C4)cc3)cc2CC2CCCCC2)c([2H])c1[2H].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine?
The InChIKey is PXQWUDDNQDIOKL-XHBIDPJZSA-N. The full InChI is InChI=1S/C78H77N3/c1-77(2,3)65-41-43-79-75(50-65)59-37-31-56(32-38-59)68-24-14-17-27-71(68)63-46-62(47-64(48-63)72-28-18-15-25-69(72)57-33-39-60(40-34-57)76-51-66(42-44-80-76)78(4,5)6)70-26-16-13-23-67(70)55-29-35-58(36-30-55)74-49-61(45-53-19-9-7-10-20-53)73(52-81-74)54-21-11-8-12-22-54/h8,11-18,21-44,49-53,62-64H,7,9-10,19-20,45-48H2,1-6H3/i8D,11D,12D,21D,22D.
What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine?
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine has a molecular weight of 1061.53 g/mol, XLogP of 21.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]-4-(cyclohexylmethyl)-5-(2,3,4,5,6-pentadeuteriophenyl)pyridine is sourced from PubChem (CID 153439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).