6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile

C46H42ClN3O5 — CID 67288632

About 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile

6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile (PubChem CID 67288632) has the molecular formula C46H42ClN3O5 and a molecular weight of 752.31 g/mol. Its IUPAC name is 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
• PubChem CID: 67288632
• Molecular Formula: C46H42ClN3O5
• Molecular Weight: 752.31 g/mol
• Exact Mass: 751.28
• IUPAC Name: 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile
• SMILES: N#Cc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1
• InChI: InChI=1S/C46H42ClN3O5/c47-41-24-21-37(25-38(41)26-39-22-23-40(27-48)50-49-39)43-45(53-30-35-17-9-3-10-18-35)46(54-31-36-19-11-4-12-20-36)44(52-29-34-15-7-2-8-16-34)42(55-43)32-51-28-33-13-5-1-6-14-33/h1-25,42-46H,26,28-32H2/t42-,43+,44-,45?,46+/m1/s1
• InChIKey: IOJFVLGJATWHLA-YEOVNALFSA-N
• XLogP: 9.01
• TPSA: 95.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.31
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile?

The IUPAC name of 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile (CID 67288632) is 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile.

What is the SMILES notation for 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile?

The canonical SMILES for 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile is N#Cc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)nn1.

What is the InChIKey of 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile?

The InChIKey is IOJFVLGJATWHLA-YEOVNALFSA-N. The full InChI is InChI=1S/C46H42ClN3O5/c47-41-24-21-37(25-38(41)26-39-22-23-40(27-48)50-49-39)43-45(53-30-35-17-9-3-10-18-35)46(54-31-36-19-11-4-12-20-36)44(52-29-34-15-7-2-8-16-34)42(55-43)32-51-28-33-13-5-1-6-14-33/h1-25,42-46H,26,28-32H2/t42-,43+,44-,45?,46+/m1/s1.

What are the key properties of 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile?

6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile has a molecular weight of 752.31 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 67288632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).