N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide

C45H29N3O — CID 145452775

IUPACN'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5oc6ccccc6c5c4)c23)c1)c1ccccc1
InChIInChI=1S/C45H29N3O/c1-47-45(48-44(46)28-11-3-2-4-12-28)32-14-9-13-29(25-32)30-21-23-38-39(26-30)35-16-6-5-15-34(35)37-19-10-18-33(43(37)38)31-22-24-42-40(27-31)36-17-7-8-20-41(36)49-42/h2-27,46H,1H2/b46-44+,48-45+
InChIKeyHHXDFOGBAZBRKL-XXKNJBDJSA-N
MW627.75 g/mol
LogP11.85
Rot. Bonds4

About N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide

N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide (PubChem CID 145452775) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
PubChem CID145452775
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC NameN'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5oc6ccccc6c5c4)c23)c1)c1ccccc1
InChIInChI=1S/C45H29N3O/c1-47-45(48-44(46)28-11-3-2-4-12-28)32-14-9-13-29(25-32)30-21-23-38-39(26-30)35-16-6-5-15-34(35)37-19-10-18-33(43(37)38)31-22-24-42-40(27-31)36-17-7-8-20-41(36)49-42/h2-27,46H,1H2/b46-44+,48-45+
InChIKeyHHXDFOGBAZBRKL-XXKNJBDJSA-N
XLogP11.85
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.85
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
2-dibenzofuran-2-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134199357
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-phenylmethanimine
CID 145447832
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 145452578
2,4-diphenyl-6-[4-(9-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 135234038
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
dibenzofuran-2-yl-(3-phenylphenyl)methanimine
CID 167230437
2-[3-phenyl-2-(10-triphenylen-1-ylanthracen-9-yl)phenyl]dibenzofuran
CID 171447225

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide (CID 145452775) is N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide is [H]/N=C(/N=C(/N=C)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5oc6ccccc6c5c4)c23)c1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide?
The InChIKey is HHXDFOGBAZBRKL-XXKNJBDJSA-N. The full InChI is InChI=1S/C45H29N3O/c1-47-45(48-44(46)28-11-3-2-4-12-28)32-14-9-13-29(25-32)30-21-23-38-39(26-30)35-16-6-5-15-34(35)37-19-10-18-33(43(37)38)31-22-24-42-40(27-31)36-17-7-8-20-41(36)49-42/h2-27,46H,1H2/b46-44+,48-45+.
What are the key properties of N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide?
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide has a molecular weight of 627.75 g/mol, XLogP of 11.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 145452775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).