N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine

C58H45N3O — CID 153340652

IUPACN'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine
SMILESC=NCc1cccc(-c2cccc(-c3ccc(-c4ccccc4)c4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)c2)c1.N/C(=N\Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H31NO.C14H14N2/c1-45-29-30-13-11-20-34(25-30)35-21-12-22-36(26-35)38-23-24-39(32-16-7-3-8-17-32)44-42(38)41-28-37(31-14-5-2-6-15-31)27-40(43(41)46-44)33-18-9-4-10-19-33;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h2-28H,1,29H2;1-10H,11H2,(H2,15,16)
InChIKeyQKEBSDSRGDYTDB-UHFFFAOYSA-N
MW800.02 g/mol
LogP14.71
Rot. Bonds10

About N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine

N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine (PubChem CID 153340652) has the molecular formula C58H45N3O and a molecular weight of 800.02 g/mol. Its IUPAC name is N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine.

Molecular Properties

Compound NameN'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine
PubChem CID153340652
Molecular FormulaC58H45N3O
Molecular Weight800.02 g/mol
Exact Mass799.36
IUPAC NameN'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine
SMILESC=NCc1cccc(-c2cccc(-c3ccc(-c4ccccc4)c4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)c2)c1.N/C(=N\Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H31NO.C14H14N2/c1-45-29-30-13-11-20-34(25-30)35-21-12-22-36(26-35)38-23-24-39(32-16-7-3-8-17-32)44-42(38)41-28-37(31-14-5-2-6-15-31)27-40(43(41)46-44)33-18-9-4-10-19-33;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h2-28H,1,29H2;1-10H,11H2,(H2,15,16)
InChIKeyQKEBSDSRGDYTDB-UHFFFAOYSA-N
XLogP14.71
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine?
The IUPAC name of N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine (CID 153340652) is N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine.
What is the SMILES notation for N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine?
The canonical SMILES for N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine is C=NCc1cccc(-c2cccc(-c3ccc(-c4ccccc4)c4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)c2)c1.N/C(=N\Cc1ccccc1)c1ccccc1.
What is the InChIKey of N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine?
The InChIKey is QKEBSDSRGDYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO.C14H14N2/c1-45-29-30-13-11-20-34(25-30)35-21-12-22-36(26-35)38-23-24-39(32-16-7-3-8-17-32)44-42(38)41-28-37(31-14-5-2-6-15-31)27-40(43(41)46-44)33-18-9-4-10-19-33;15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h2-28H,1,29H2;1-10H,11H2,(H2,15,16).
What are the key properties of N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine?
N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine has a molecular weight of 800.02 g/mol, XLogP of 14.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylbenzenecarboximidamide;N-[[3-[3-(4,6,8-triphenyldibenzofuran-1-yl)phenyl]phenyl]methyl]methanimine is sourced from PubChem (CID 153340652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).