4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile

C23H37N — CID 154979941

IUPAC4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile
SMILESCC(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C#N)C(C)C
InChIInChI=1S/C23H37N/c1-17(2)14-21(19-12-10-9-11-13-19)23(7,8)22(5,6)15-20(16-24)18(3)4/h9-13,17-18,20-21H,14-15H2,1-8H3
InChIKeyYHHJQEHAGDEPDQ-UHFFFAOYSA-N
MW327.56 g/mol
LogP7.05
Rot. Bonds8

About 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile

4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile (PubChem CID 154979941) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile.

Molecular Properties

Compound Name4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile
PubChem CID154979941
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile
SMILESCC(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C#N)C(C)C
InChIInChI=1S/C23H37N/c1-17(2)14-21(19-12-10-9-11-13-19)23(7,8)22(5,6)15-20(16-24)18(3)4/h9-13,17-18,20-21H,14-15H2,1-8H3
InChIKeyYHHJQEHAGDEPDQ-UHFFFAOYSA-N
XLogP7.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile?
The IUPAC name of 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile (CID 154979941) is 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile.
What is the SMILES notation for 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile?
The canonical SMILES for 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile is CC(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C#N)C(C)C.
What is the InChIKey of 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile?
The InChIKey is YHHJQEHAGDEPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N/c1-17(2)14-21(19-12-10-9-11-13-19)23(7,8)22(5,6)15-20(16-24)18(3)4/h9-13,17-18,20-21H,14-15H2,1-8H3.
What are the key properties of 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile?
4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile has a molecular weight of 327.56 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,8-pentamethyl-6-phenyl-2-propan-2-ylnonanenitrile is sourced from PubChem (CID 154979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).