3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine

C50H56N2 — CID 71076216

IUPAC3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1ccccc1-c1cccnc1-c1ncccc1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C50H56N2/c1-47(2,3)39-27-17-28-40(48(4,5)6)43(39)35-23-15-13-21-33(35)37-25-19-31-51-45(37)46-38(26-20-32-52-46)34-22-14-16-24-36(34)44-41(49(7,8)9)29-18-30-42(44)50(10,11)12/h13-32H,1-12H3
InChIKeyIFTRFFSYCMWBMA-UHFFFAOYSA-N
MW685.01 g/mol
LogP14.00
Rot. Bonds5

About 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine

3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine (PubChem CID 71076216) has the molecular formula C50H56N2 and a molecular weight of 685.01 g/mol. Its IUPAC name is 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine
PubChem CID71076216
Molecular FormulaC50H56N2
Molecular Weight685.01 g/mol
Exact Mass684.44
IUPAC Name3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1ccccc1-c1cccnc1-c1ncccc1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C50H56N2/c1-47(2,3)39-27-17-28-40(48(4,5)6)43(39)35-23-15-13-21-33(35)37-25-19-31-51-45(37)46-38(26-20-32-52-46)34-22-14-16-24-36(34)44-41(49(7,8)9)29-18-30-42(44)50(10,11)12/h13-32H,1-12H3
InChIKeyIFTRFFSYCMWBMA-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine?
The IUPAC name of 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine (CID 71076216) is 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine?
The canonical SMILES for 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine is CC(C)(C)c1cccc(C(C)(C)C)c1-c1ccccc1-c1cccnc1-c1ncccc1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine?
The InChIKey is IFTRFFSYCMWBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2/c1-47(2,3)39-27-17-28-40(48(4,5)6)43(39)35-23-15-13-21-33(35)37-25-19-31-51-45(37)46-38(26-20-32-52-46)34-22-14-16-24-36(34)44-41(49(7,8)9)29-18-30-42(44)50(10,11)12/h13-32H,1-12H3.
What are the key properties of 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine?
3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine has a molecular weight of 685.01 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 71076216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).