diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine

C57H58N4S — CID 142452981

IUPACdiphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine
SMILESCC.CN.Cc1cccc(C2=C(c3cccc(C(N)N/C(=C\Cc4ccccc4)c4ccccc4)c3)CCc3sc4ccccc4c32)c1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36N2S.C13H11N.C2H6.CH5N/c1-28-12-10-18-32(26-28)39-34(23-25-38-40(39)35-20-8-9-21-37(35)44-38)31-17-11-19-33(27-31)41(42)43-36(30-15-6-3-7-16-30)24-22-29-13-4-2-5-14-29;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2/h2-21,24,26-27,41,43H,22-23,25,42H2,1H3;1-10,14H;1-2H3;2H2,1H3/b36-24-;;;
InChIKeyKFWJEHGTTITBFN-MXQXCLNTSA-N
MW831.19 g/mol
LogP13.65
Rot. Bonds10

About diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine

diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine (PubChem CID 142452981) has the molecular formula C57H58N4S and a molecular weight of 831.19 g/mol. Its IUPAC name is diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine.

Molecular Properties

Compound Namediphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine
PubChem CID142452981
Molecular FormulaC57H58N4S
Molecular Weight831.19 g/mol
Exact Mass830.44
IUPAC Namediphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine
SMILESCC.CN.Cc1cccc(C2=C(c3cccc(C(N)N/C(=C\Cc4ccccc4)c4ccccc4)c3)CCc3sc4ccccc4c32)c1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36N2S.C13H11N.C2H6.CH5N/c1-28-12-10-18-32(26-28)39-34(23-25-38-40(39)35-20-8-9-21-37(35)44-38)31-17-11-19-33(27-31)41(42)43-36(30-15-6-3-7-16-30)24-22-29-13-4-2-5-14-29;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2/h2-21,24,26-27,41,43H,22-23,25,42H2,1H3;1-10,14H;1-2H3;2H2,1H3/b36-24-;;;
InChIKeyKFWJEHGTTITBFN-MXQXCLNTSA-N
XLogP13.65
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 513.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine?
The IUPAC name of diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine (CID 142452981) is diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine.
What is the SMILES notation for diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine?
The canonical SMILES for diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine is CC.CN.Cc1cccc(C2=C(c3cccc(C(N)N/C(=C\Cc4ccccc4)c4ccccc4)c3)CCc3sc4ccccc4c32)c1.[H]N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine?
The InChIKey is KFWJEHGTTITBFN-MXQXCLNTSA-N. The full InChI is InChI=1S/C41H36N2S.C13H11N.C2H6.CH5N/c1-28-12-10-18-32(26-28)39-34(23-25-38-40(39)35-20-8-9-21-37(35)44-38)31-17-11-19-33(27-31)41(42)43-36(30-15-6-3-7-16-30)24-22-29-13-4-2-5-14-29;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-2/h2-21,24,26-27,41,43H,22-23,25,42H2,1H3;1-10,14H;1-2H3;2H2,1H3/b36-24-;;;.
What are the key properties of diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine?
diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine has a molecular weight of 831.19 g/mol, XLogP of 13.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanimine;N'-[(Z)-1,3-diphenylprop-1-enyl]-1-[3-[1-(3-methylphenyl)-3,4-dihydrodibenzothiophen-2-yl]phenyl]methanediamine;ethane;methanamine is sourced from PubChem (CID 142452981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).