3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile

C40H35N5O — CID 139626457

About 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile

3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile (PubChem CID 139626457) has the molecular formula C40H35N5O and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile.

Molecular Properties

• Compound Name: 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile
• PubChem CID: 139626457
• Molecular Formula: C40H35N5O
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.28
• IUPAC Name: 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile
• SMILES: CCCCC(=O)C(C#N)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C40H35N5O/c1-2-3-23-38(46)32(29-41)28-30-24-26-31(27-25-30)36-21-13-14-22-37(36)39-42-43-44-45(39)40(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-27,32H,2-3,23,28H2,1H3
• InChIKey: ZSSWZRBLAOCKEZ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 84.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile?

The IUPAC name of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile (CID 139626457) is 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile.

What is the SMILES notation for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile?

The canonical SMILES for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile is CCCCC(=O)C(C#N)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile?

The InChIKey is ZSSWZRBLAOCKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O/c1-2-3-23-38(46)32(29-41)28-30-24-26-31(27-25-30)36-21-13-14-22-37(36)39-42-43-44-45(39)40(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-27,32H,2-3,23,28H2,1H3.

What are the key properties of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile?

3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile has a molecular weight of 601.75 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile is sourced from PubChem (CID 139626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).