2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine

C33H39N3 — CID 129292325

IUPAC2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine
SMILESCC1(C)[C@H]2CCC(c3cccc(-c4cccc(-c5cccc(C6CC[C@H]7C[C@@H]6C7(C)C)n5)n4)n3)[C@@H]1C2
InChIInChI=1S/C33H39N3/c1-32(2)20-14-16-22(24(32)18-20)26-8-5-10-28(34-26)30-12-7-13-31(36-30)29-11-6-9-27(35-29)23-17-15-21-19-25(23)33(21,3)4/h5-13,20-25H,14-19H2,1-4H3/t20-,21-,22?,23?,24-,25-/m0/s1
InChIKeyXVNCKWOUBKJTHM-JUAFVAOLSA-N
MW477.70 g/mol
LogP8.28
Rot. Bonds4

About 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine

2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine (PubChem CID 129292325) has the molecular formula C33H39N3 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine
PubChem CID129292325
Molecular FormulaC33H39N3
Molecular Weight477.70 g/mol
Exact Mass477.31
IUPAC Name2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine
SMILESCC1(C)[C@H]2CCC(c3cccc(-c4cccc(-c5cccc(C6CC[C@H]7C[C@@H]6C7(C)C)n5)n4)n3)[C@@H]1C2
InChIInChI=1S/C33H39N3/c1-32(2)20-14-16-22(24(32)18-20)26-8-5-10-28(34-26)30-12-7-13-31(36-30)29-11-6-9-27(35-29)23-17-15-21-19-25(23)33(21,3)4/h5-13,20-25H,14-19H2,1-4H3/t20-,21-,22?,23?,24-,25-/m0/s1
InChIKeyXVNCKWOUBKJTHM-JUAFVAOLSA-N
XLogP8.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine?
The IUPAC name of 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine (CID 129292325) is 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine is CC1(C)[C@H]2CCC(c3cccc(-c4cccc(-c5cccc(C6CC[C@H]7C[C@@H]6C7(C)C)n5)n4)n3)[C@@H]1C2.
What is the InChIKey of 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine?
The InChIKey is XVNCKWOUBKJTHM-JUAFVAOLSA-N. The full InChI is InChI=1S/C33H39N3/c1-32(2)20-14-16-22(24(32)18-20)26-8-5-10-28(34-26)30-12-7-13-31(36-30)29-11-6-9-27(35-29)23-17-15-21-19-25(23)33(21,3)4/h5-13,20-25H,14-19H2,1-4H3/t20-,21-,22?,23?,24-,25-/m0/s1.
What are the key properties of 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine?
2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine has a molecular weight of 477.70 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[6-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 129292325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).