N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide

C35H33N3O — CID 163445352

IUPACN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide
SMILESCc1c(C(/N=C(\N)C2=CC=CCC2)=N\CC2C=CC=CC2)ccc(-c2ccc3c(c2)oc2ccccc23)c1C
InChIInChI=1S/C35H33N3O/c1-23-24(2)29(20-19-28(23)27-17-18-31-30-15-9-10-16-32(30)39-33(31)21-27)35(37-22-25-11-5-3-6-12-25)38-34(36)26-13-7-4-8-14-26/h3-7,9-11,13,15-21,25H,8,12,14,22H2,1-2H3,(H2,36,37,38)
InChIKeyBCAWRXMKSMCNAL-UHFFFAOYSA-N
MW511.67 g/mol
LogP8.38
Rot. Bonds5

About N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide

N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide (PubChem CID 163445352) has the molecular formula C35H33N3O and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide
PubChem CID163445352
Molecular FormulaC35H33N3O
Molecular Weight511.67 g/mol
Exact Mass511.26
IUPAC NameN-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide
SMILESCc1c(C(/N=C(\N)C2=CC=CCC2)=N\CC2C=CC=CC2)ccc(-c2ccc3c(c2)oc2ccccc23)c1C
InChIInChI=1S/C35H33N3O/c1-23-24(2)29(20-19-28(23)27-17-18-31-30-15-9-10-16-32(30)39-33(31)21-27)35(37-22-25-11-5-3-6-12-25)38-34(36)26-13-7-4-8-14-26/h3-7,9-11,13,15-21,25H,8,12,14,22H2,1-2H3,(H2,36,37,38)
InChIKeyBCAWRXMKSMCNAL-UHFFFAOYSA-N
XLogP8.38
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-(4-methyldibenzofuran-3-yl)dibenzofuran
CID 166921667
2-cyclohexa-2,4-dien-1-yl-6-[(2Z,4E)-4-cyclohexa-1,3-dien-1-ylhepta-2,4-dienyl]-4-(4-dibenzofuran-3-ylphenyl)-4-methyl-1H-1,3,5-triazine
CID 166864716
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-8-[4-[3-[2-[4-cyclohexa-2,4-dien-1-yl-6-[8-[4-(9-cyclohex-2-en-1-ylcarbazol-2-yl)quinazolin-2-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]-N'-(1-cyclohexa-2,4-dien-1-ylethyl)dibenzofuran-1-carboximidamide
CID 163558894
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
11'-cyclohexa-2,4-dien-1-yl-8'-dibenzofuran-4-ylspiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 134189175
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
CID 142615272
N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide
CID 154955584
2-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 166737765
N-[amino(phenyl)methylidene]-N'-benzyl-4-(3-dibenzofuran-3-ylcarbazol-9-yl)-3-phenylbenzenecarboximidamide
CID 170137005
(6-dibenzofuran-3-ylpyren-1-yl)-(2-hydroxyphenyl)methanone
CID 138605745
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide?
The IUPAC name of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide (CID 163445352) is N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide.
What is the SMILES notation for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide?
The canonical SMILES for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide is Cc1c(C(/N=C(\N)C2=CC=CCC2)=N\CC2C=CC=CC2)ccc(-c2ccc3c(c2)oc2ccccc23)c1C.
What is the InChIKey of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide?
The InChIKey is BCAWRXMKSMCNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O/c1-23-24(2)29(20-19-28(23)27-17-18-31-30-15-9-10-16-32(30)39-33(31)21-27)35(37-22-25-11-5-3-6-12-25)38-34(36)26-13-7-4-8-14-26/h3-7,9-11,13,15-21,25H,8,12,14,22H2,1-2H3,(H2,36,37,38).
What are the key properties of N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide?
N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide has a molecular weight of 511.67 g/mol, XLogP of 8.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide is sourced from PubChem (CID 163445352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).