(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

C44H31N3S — CID 170119088

IUPAC(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
SMILESC=N/C(=C\C(=N/Cc1cccc(-c2nc3ccccc3c3sc4ccccc4c23)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H31N3S/c1-45-39(34-25-23-32(24-26-34)31-14-4-2-5-15-31)28-40(33-16-6-3-7-17-33)46-29-30-13-12-18-35(27-30)43-42-37-20-9-11-22-41(37)48-44(42)36-19-8-10-21-38(36)47-43/h2-28H,1,29H2/b39-28-,46-40+
InChIKeyLDXGRIOVUHUZFR-BXEQFOCESA-N
MW633.82 g/mol
LogP11.67
Rot. Bonds8

About (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

(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 (PubChem CID 170119088) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170119088
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name(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
SMILESC=N/C(=C\C(=N/Cc1cccc(-c2nc3ccccc3c3sc4ccccc4c23)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H31N3S/c1-45-39(34-25-23-32(24-26-34)31-14-4-2-5-15-31)28-40(33-16-6-3-7-17-33)46-29-30-13-12-18-35(27-30)43-42-37-20-9-11-22-41(37)48-44(42)36-19-8-10-21-38(36)47-43/h2-28H,1,29H2/b39-28-,46-40+
InChIKeyLDXGRIOVUHUZFR-BXEQFOCESA-N
XLogP11.67
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide
CID 162703558
6-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086221
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129134319
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 161309574
(Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine
CID 145073369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=N/C(=C\C(=N/Cc1cccc(-c2nc3ccccc3c3sc4ccccc4c23)c1)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is LDXGRIOVUHUZFR-BXEQFOCESA-N. The full InChI is InChI=1S/C44H31N3S/c1-45-39(34-25-23-32(24-26-34)31-14-4-2-5-15-31)28-40(33-16-6-3-7-17-33)46-29-30-13-12-18-35(27-30)43-42-37-20-9-11-22-41(37)48-44(42)36-19-8-10-21-38(36)47-43/h2-28H,1,29H2/b39-28-,46-40+.
What are the key properties of (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?
(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 has a molecular weight of 633.82 g/mol, XLogP of 11.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).