(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

C58H52N4S — CID 142453139

IUPAC(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
SMILESC=N/C(=C\C(N)c1ccccc1)c1cccc(-c2ccc3sc4ccccc4c3c2-c2ccc(/C(N)=C/Cc3ccccc3)cc2)c1.C=NCc1ccccc1.Cc1ccccc1
InChIInChI=1S/C43H35N3S.C8H9N.C7H8/c1-46-39(28-38(45)30-13-6-3-7-14-30)34-16-10-15-33(27-34)35-24-26-41-43(36-17-8-9-18-40(36)47-41)42(35)32-22-20-31(21-23-32)37(44)25-19-29-11-4-2-5-12-29;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h2-18,20-28,38H,1,19,44-45H2;2-6H,1,7H2;2-6H,1H3/b37-25-,39-28-;;
InChIKeyRBYNBPFXCXKNAG-UZGIGXOKSA-N
MW837.15 g/mol
LogP14.55
Rot. Bonds11

About (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

(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 (PubChem CID 142453139) has the molecular formula C58H52N4S and a molecular weight of 837.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142453139
Molecular FormulaC58H52N4S
Molecular Weight837.15 g/mol
Exact Mass836.39
IUPAC Name(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
SMILESC=N/C(=C\C(N)c1ccccc1)c1cccc(-c2ccc3sc4ccccc4c3c2-c2ccc(/C(N)=C/Cc3ccccc3)cc2)c1.C=NCc1ccccc1.Cc1ccccc1
InChIInChI=1S/C43H35N3S.C8H9N.C7H8/c1-46-39(28-38(45)30-13-6-3-7-14-30)34-16-10-15-33(27-34)35-24-26-41-43(36-17-8-9-18-40(36)47-41)42(35)32-22-20-31(21-23-32)37(44)25-19-29-11-4-2-5-12-29;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h2-18,20-28,38H,1,19,44-45H2;2-6H,1,7H2;2-6H,1H3/b37-25-,39-28-;;
InChIKeyRBYNBPFXCXKNAG-UZGIGXOKSA-N
XLogP14.55
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.15
LogP ≤ 514.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-benzylmethanimine;[8-[3-phenyl-2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine;toluene
CID 145447897
ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene
CID 142453397
1-chloro-3-(3-methylphenyl)benzene;(Z)-1,3-diphenylprop-1-en-1-amine
CID 145299888
1-phenyl-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 174292374
(1Z,3E)-3-[4-[5-[4-(1-amino-1-phenylethyl)phenyl]naphthalen-1-yl]phenyl]-1,5-diphenylpenta-1,3-dien-1-amine;methanimine;toluene
CID 142425214
8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene
CID 145447770
(Z)-1-[4-[1-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-3-(4-phenylphenyl)prop-1-ene-1,3-diamine
CID 145327246
3-ethenyl-2-(3-methyl-1-phenylindol-2-yl)-N'-[C-phenyl-N-[[8-(2-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]carbonimidoyl]indole-1-carboximidamide
CID 156643183
1-(3-benzylphenyl)-3-(3-methylphenyl)dibenzofuran;N-[(Z)-1,3-diphenylprop-1-enyl]methanimine;methanamine;phenylmethanamine
CID 142453100
(Z)-N-[[3-([1]benzothiolo[3,2-c]quinolin-6-yl)phenyl]methyl]-N'-methylidene-1-phenyl-3-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 170119088
N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
CID 145299244
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=N/C(=C\C(N)c1ccccc1)c1cccc(-c2ccc3sc4ccccc4c3c2-c2ccc(/C(N)=C/Cc3ccccc3)cc2)c1.C=NCc1ccccc1.Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is RBYNBPFXCXKNAG-UZGIGXOKSA-N. The full InChI is InChI=1S/C43H35N3S.C8H9N.C7H8/c1-46-39(28-38(45)30-13-6-3-7-14-30)34-16-10-15-33(27-34)35-24-26-41-43(36-17-8-9-18-40(36)47-41)42(35)32-22-20-31(21-23-32)37(44)25-19-29-11-4-2-5-12-29;1-9-7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7/h2-18,20-28,38H,1,19,44-45H2;2-6H,1,7H2;2-6H,1H3/b37-25-,39-28-;;.
What are the key properties of (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?
(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 has a molecular weight of 837.15 g/mol, XLogP of 14.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142453139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).