[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone

C21H22N2O — CID 67900107

IUPAC[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESC=CN(C=C)C1(N(C=C)C=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C21H22N2O/c1-5-22(6-2)21(23(7-3)8-4)16-14-19(15-17-21)20(24)18-12-10-9-11-13-18/h5-16H,1-4,17H2
InChIKeyIXXHCDLOSBVQOM-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.63
Rot. Bonds8

About [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone

[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone (PubChem CID 67900107) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
PubChem CID67900107
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
SMILESC=CN(C=C)C1(N(C=C)C=C)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C21H22N2O/c1-5-22(6-2)21(23(7-3)8-4)16-14-19(15-17-21)20(24)18-12-10-9-11-13-18/h5-16H,1-4,17H2
InChIKeyIXXHCDLOSBVQOM-UHFFFAOYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione
CID 70700172
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585

Frequently Asked Questions

What is the IUPAC name of [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The IUPAC name of [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone (CID 67900107) is [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The canonical SMILES for [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone is C=CN(C=C)C1(N(C=C)C=C)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
The InChIKey is IXXHCDLOSBVQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-5-22(6-2)21(23(7-3)8-4)16-14-19(15-17-21)20(24)18-12-10-9-11-13-18/h5-16H,1-4,17H2.
What are the key properties of [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone?
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone has a molecular weight of 318.42 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 67900107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).