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

C22H24Br2N2 — CID 89261104

IUPAC2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C(N(C2=CCC(Br)C=C2)C2C=CC(Br)=CC2)CC1
InChIInChI=1S/C22H24Br2N2/c1-22(2,15-25)16-3-9-19(10-4-16)26(20-11-5-17(23)6-12-20)21-13-7-18(24)8-14-21/h3,5-7,9,11,13-14,18,20H,4,8,10,12H2,1-2H3
InChIKeyKKFKRLPWCUWXHO-UHFFFAOYSA-N
MW476.26 g/mol
LogP6.66
Rot. Bonds4

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

2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile (PubChem CID 89261104) has the molecular formula C22H24Br2N2 and a molecular weight of 476.26 g/mol. Its IUPAC name is 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
PubChem CID89261104
Molecular FormulaC22H24Br2N2
Molecular Weight476.26 g/mol
Exact Mass474.03
IUPAC Name2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)C1=CC=C(N(C2=CCC(Br)C=C2)C2C=CC(Br)=CC2)CC1
InChIInChI=1S/C22H24Br2N2/c1-22(2,15-25)16-3-9-19(10-4-16)26(20-11-5-17(23)6-12-20)21-13-7-18(24)8-14-21/h3,5-7,9,11,13-14,18,20H,4,8,10,12H2,1-2H3
InChIKeyKKFKRLPWCUWXHO-UHFFFAOYSA-N
XLogP6.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.26
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile (CID 89261104) is 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile is CC(C)(C#N)C1=CC=C(N(C2=CCC(Br)C=C2)C2C=CC(Br)=CC2)CC1.
What is the InChIKey of 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
The InChIKey is KKFKRLPWCUWXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2N2/c1-22(2,15-25)16-3-9-19(10-4-16)26(20-11-5-17(23)6-12-20)21-13-7-18(24)8-14-21/h3,5-7,9,11,13-14,18,20H,4,8,10,12H2,1-2H3.
What are the key properties of 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile?
2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile has a molecular weight of 476.26 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromocyclohexa-1,5-dien-1-yl)-(4-bromocyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 89261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).