6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile

C32H31N3O3 — CID 54464150

About 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile

6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 54464150) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile
• PubChem CID: 54464150
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile
• SMILES: CC(C)(CC[C@H](O)COc1cccc2[nH]c3ccccc3c12)Cc1ccc(Oc2ccc(C#N)cn2)cc1
• InChI: InChI=1S/C32H31N3O3/c1-32(2,18-22-10-13-25(14-11-22)38-30-15-12-23(19-33)20-34-30)17-16-24(36)21-37-29-9-5-8-28-31(29)26-6-3-4-7-27(26)35-28/h3-15,20,24,35-36H,16-18,21H2,1-2H3/t24-/m0/s1
• InChIKey: XDRLEWNZYAIDAR-DEOSSOPVSA-N
• XLogP: 7.17
• TPSA: 91.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile (CID 54464150) is 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile is CC(C)(CC[C@H](O)COc1cccc2[nH]c3ccccc3c12)Cc1ccc(Oc2ccc(C#N)cn2)cc1.

What is the InChIKey of 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile?

The InChIKey is XDRLEWNZYAIDAR-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-32(2,18-22-10-13-25(14-11-22)38-30-15-12-23(19-33)20-34-30)17-16-24(36)21-37-29-9-5-8-28-31(29)26-6-3-4-7-27(26)35-28/h3-15,20,24,35-36H,16-18,21H2,1-2H3/t24-/m0/s1.

What are the key properties of 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile?

6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 505.62 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(5S)-6-(9H-carbazol-4-yloxy)-5-hydroxy-2,2-dimethylhexyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 54464150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).