N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene

C52H42N2S — CID 145447897

IUPACN-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C/c1cccc2sc3ccc(-c4cccc(-c5ccccc5)c4-c4cccc(-c5ccccc5)c4)cc3c12
InChIInChI=1S/C37H25NS.C8H9N.C7H8/c38-24-30-16-8-19-35-37(30)33-23-28(20-21-34(33)39-35)32-18-9-17-31(26-12-5-2-6-13-26)36(32)29-15-7-14-27(22-29)25-10-3-1-4-11-25;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h1-24,38H;2-6H,1,7H2;2-6H,1H3/b38-24+;;
InChIKeyWPJVMSYIWWGQHL-BPITXOPJSA-N
MW726.99 g/mol
LogP14.60
Rot. Bonds7

About N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene

N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene (PubChem CID 145447897) has the molecular formula C52H42N2S and a molecular weight of 726.99 g/mol. Its IUPAC name is N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene.

Molecular Properties

Compound NameN-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
PubChem CID145447897
Molecular FormulaC52H42N2S
Molecular Weight726.99 g/mol
Exact Mass726.31
IUPAC NameN-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
SMILESC=NCc1ccccc1.Cc1ccccc1.[H]/N=C/c1cccc2sc3ccc(-c4cccc(-c5ccccc5)c4-c4cccc(-c5ccccc5)c4)cc3c12
InChIInChI=1S/C37H25NS.C8H9N.C7H8/c38-24-30-16-8-19-35-37(30)33-23-28(20-21-34(33)39-35)32-18-9-17-31(26-12-5-2-6-13-26)36(32)29-15-7-14-27(22-29)25-10-3-1-4-11-25;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h1-24,38H;2-6H,1,7H2;2-6H,1H3/b38-24+;;
InChIKeyWPJVMSYIWWGQHL-BPITXOPJSA-N
XLogP14.60
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine
CID 145447392
[8-(4-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447302
[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036
N-benzyl-1-(8-fluoranthen-7-yldibenzothiophen-1-yl)methanimine
CID 145447802
N-[(3-dibenzothiophen-3-ylphenyl)methyl]-1-[8-(3-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447357
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
2-phenyl-4-(2-phenylphenyl)-6-[8-[3-(3-phenylphenyl)-2-[3-[2-phenyl-3-[4-phenyl-6-[8-[2-phenyl-3-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155470904
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
(Z)-3-[3-[1-[4-[(Z)-1-amino-3-phenylprop-1-enyl]phenyl]dibenzothiophen-2-yl]phenyl]-3-(methylideneamino)-1-phenylprop-2-en-1-amine;N-benzylmethanimine;toluene
CID 142453139
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199161

Frequently Asked Questions

What is the IUPAC name of N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene?
The IUPAC name of N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene (CID 145447897) is N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene.
What is the SMILES notation for N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene?
The canonical SMILES for N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene is C=NCc1ccccc1.Cc1ccccc1.[H]/N=C/c1cccc2sc3ccc(-c4cccc(-c5ccccc5)c4-c4cccc(-c5ccccc5)c4)cc3c12.
What is the InChIKey of N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene?
The InChIKey is WPJVMSYIWWGQHL-BPITXOPJSA-N. The full InChI is InChI=1S/C37H25NS.C8H9N.C7H8/c38-24-30-16-8-19-35-37(30)33-23-28(20-21-34(33)39-35)32-18-9-17-31(26-12-5-2-6-13-26)36(32)29-15-7-14-27(22-29)25-10-3-1-4-11-25;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h1-24,38H;2-6H,1,7H2;2-6H,1H3/b38-24+;;.
What are the key properties of N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene?
N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene has a molecular weight of 726.99 g/mol, XLogP of 14.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene is sourced from PubChem (CID 145447897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).