4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile

C67H92N2O2 — CID 159861430

IUPAC4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC(=O)c1ccc(-c2ccccc2C2CCC(C#N)(CCCCCCC)CC2)cc1.CCCCCCCC1(C#N)CCC(c2ccccc2-c2ccc(C(=O)CCCCCC)cc2)CC1
InChIInChI=1S/C34H47NO.C33H45NO/c1-3-5-7-9-11-17-33(36)30-20-18-28(19-21-30)31-15-12-13-16-32(31)29-22-25-34(27-35,26-23-29)24-14-10-8-6-4-2;1-3-5-7-9-13-23-33(26-34)24-21-28(22-25-33)31-15-12-11-14-30(31)27-17-19-29(20-18-27)32(35)16-10-8-6-4-2/h12-13,15-16,18-21,29H,3-11,14,17,22-26H2,1-2H3;11-12,14-15,17-20,28H,3-10,13,16,21-25H2,1-2H3
InChIKeyNREQYINCYQKBIO-UHFFFAOYSA-N
MW957.48 g/mol
LogP20.46
Rot. Bonds29

About 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile

4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 159861430) has the molecular formula C67H92N2O2 and a molecular weight of 957.48 g/mol. Its IUPAC name is 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile
PubChem CID159861430
Molecular FormulaC67H92N2O2
Molecular Weight957.48 g/mol
Exact Mass956.72
IUPAC Name4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCC(=O)c1ccc(-c2ccccc2C2CCC(C#N)(CCCCCCC)CC2)cc1.CCCCCCCC1(C#N)CCC(c2ccccc2-c2ccc(C(=O)CCCCCC)cc2)CC1
InChIInChI=1S/C34H47NO.C33H45NO/c1-3-5-7-9-11-17-33(36)30-20-18-28(19-21-30)31-15-12-13-16-32(31)29-22-25-34(27-35,26-23-29)24-14-10-8-6-4-2;1-3-5-7-9-13-23-33(26-34)24-21-28(22-25-33)31-15-12-11-14-30(31)27-17-19-29(20-18-27)32(35)16-10-8-6-4-2/h12-13,15-16,18-21,29H,3-11,14,17,22-26H2,1-2H3;11-12,14-15,17-20,28H,3-10,13,16,21-25H2,1-2H3
InChIKeyNREQYINCYQKBIO-UHFFFAOYSA-N
XLogP20.46
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.48
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile (CID 159861430) is 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile is CCCCCCCC(=O)c1ccc(-c2ccccc2C2CCC(C#N)(CCCCCCC)CC2)cc1.CCCCCCCC1(C#N)CCC(c2ccccc2-c2ccc(C(=O)CCCCCC)cc2)CC1.
What is the InChIKey of 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is NREQYINCYQKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO.C33H45NO/c1-3-5-7-9-11-17-33(36)30-20-18-28(19-21-30)31-15-12-13-16-32(31)29-22-25-34(27-35,26-23-29)24-14-10-8-6-4-2;1-3-5-7-9-13-23-33(26-34)24-21-28(22-25-33)31-15-12-11-14-30(31)27-17-19-29(20-18-27)32(35)16-10-8-6-4-2/h12-13,15-16,18-21,29H,3-11,14,17,22-26H2,1-2H3;11-12,14-15,17-20,28H,3-10,13,16,21-25H2,1-2H3.
What are the key properties of 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile?
4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 957.48 g/mol, XLogP of 20.46, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-heptanoylphenyl)phenyl]-1-heptylcyclohexane-1-carbonitrile;1-heptyl-4-[2-(4-octanoylphenyl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 159861430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).