2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile

C22H26N2 — CID 71085630

IUPAC2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C(N(C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C22H26N2/c1-22(2,17-23)18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9,11-13,15,19H,4,8,10,14,16H2,1-2H3
InChIKeyRHTPCBLBXJVXMO-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.56
Rot. Bonds4

About 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile

2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile (PubChem CID 71085630) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
PubChem CID71085630
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C(N(C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C22H26N2/c1-22(2,17-23)18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9,11-13,15,19H,4,8,10,14,16H2,1-2H3
InChIKeyRHTPCBLBXJVXMO-UHFFFAOYSA-N
XLogP5.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile (CID 71085630) is 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile is CC(C)(C#N)C1=CC=C(N(C2=CCCC=C2)C2C=CC=CC2)CC1.
What is the InChIKey of 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The InChIKey is RHTPCBLBXJVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-22(2,17-23)18-13-15-21(16-14-18)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9,11-13,15,19H,4,8,10,14,16H2,1-2H3.
What are the key properties of 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile has a molecular weight of 318.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 71085630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).