(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine

C49H33NS — CID 142294158

IUPAC(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cccc(-c2cccc(-c3ccc4c(c3)sc3cc5ccccc5cc34)c2)c1
InChIInChI=1S/C49H33NS/c50-47(32-45(35-13-5-2-6-14-35)36-23-21-34(22-24-36)33-11-3-1-4-12-33)43-20-10-19-39(28-43)37-17-9-18-38(27-37)42-25-26-44-46-29-40-15-7-8-16-41(40)30-49(46)51-48(44)31-42/h1-32,50H/b45-32+,50-47-
InChIKeyGHAJHHRYKSDYKU-ZJYLOMTGSA-N
MW667.88 g/mol
LogP13.71
Rot. Bonds7

About (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine

(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine (PubChem CID 142294158) has the molecular formula C49H33NS and a molecular weight of 667.88 g/mol. Its IUPAC name is (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine
PubChem CID142294158
Molecular FormulaC49H33NS
Molecular Weight667.88 g/mol
Exact Mass667.23
IUPAC Name(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cccc(-c2cccc(-c3ccc4c(c3)sc3cc5ccccc5cc34)c2)c1
InChIInChI=1S/C49H33NS/c50-47(32-45(35-13-5-2-6-14-35)36-23-21-34(22-24-36)33-11-3-1-4-12-33)43-20-10-19-39(28-43)37-17-9-18-38(27-37)42-25-26-44-46-29-40-15-7-8-16-41(40)30-49(46)51-48(44)31-42/h1-32,50H/b45-32+,50-47-
InChIKeyGHAJHHRYKSDYKU-ZJYLOMTGSA-N
XLogP13.71
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3,3-diphenylprop-1-en-1-amine
CID 142293790
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
(Z)-1,3-diphenyl-3-[7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]prop-2-en-1-imine
CID 166569065
(Z)-3-[7-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine
CID 166568902
ethane;(Z)-3-[3-[3-(10-methyltriphenylen-2-yl)-5-phenylphenyl]phenyl]-1,3-diphenylprop-2-en-1-imine
CID 144803315
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
(Z)-1,3-diphenyl-3-[7-[2-phenyl-6-(4-phenylphenyl)-4-pyridinyl]naphthalen-1-yl]prop-2-en-1-imine
CID 166569028
(Z)-3-[7-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]naphthalen-1-yl]-1,3-diphenylprop-2-en-1-imine
CID 166568910
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine?
The IUPAC name of (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine (CID 142294158) is (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine.
What is the SMILES notation for (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine?
The canonical SMILES for (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine is [H]/N=C(/C=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1)c1cccc(-c2cccc(-c3ccc4c(c3)sc3cc5ccccc5cc34)c2)c1.
What is the InChIKey of (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine?
The InChIKey is GHAJHHRYKSDYKU-ZJYLOMTGSA-N. The full InChI is InChI=1S/C49H33NS/c50-47(32-45(35-13-5-2-6-14-35)36-23-21-34(22-24-36)33-11-3-1-4-12-33)43-20-10-19-39(28-43)37-17-9-18-38(27-37)42-25-26-44-46-29-40-15-7-8-16-41(40)30-49(46)51-48(44)31-42/h1-32,50H/b45-32+,50-47-.
What are the key properties of (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine?
(E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine has a molecular weight of 667.88 g/mol, XLogP of 13.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-naphtho[2,3-b][1]benzothiol-3-ylphenyl)phenyl]-3-phenyl-3-(4-phenylphenyl)prop-2-en-1-imine is sourced from PubChem (CID 142294158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).