ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine

C50H43NS — CID 142352880

IUPACethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
SMILESCC.CC1=CCCC=C1.[H]/N=C(\c1cccc(-c2ccccc2)c1)c1cccc2sc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3c12
InChIInChI=1S/C41H27NS.C7H10.C2H6/c42-41(31-16-9-15-29(25-31)27-11-3-1-4-12-27)36-19-10-20-39-40(36)37-26-30(21-24-38(37)43-39)33-23-22-32(28-13-5-2-6-14-28)34-17-7-8-18-35(33)34;1-7-5-3-2-4-6-7;1-2/h1-26,42H;3,5-6H,2,4H2,1H3;1-2H3/b42-41+;;
InChIKeyFQCYEPJQHWKUCL-NZWRDQTFSA-N
MW689.97 g/mol
LogP14.93
Rot. Bonds5

About ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine

ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine (PubChem CID 142352880) has the molecular formula C50H43NS and a molecular weight of 689.97 g/mol. Its IUPAC name is ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine.

Molecular Properties

Compound Nameethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
PubChem CID142352880
Molecular FormulaC50H43NS
Molecular Weight689.97 g/mol
Exact Mass689.31
IUPAC Nameethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
SMILESCC.CC1=CCCC=C1.[H]/N=C(\c1cccc(-c2ccccc2)c1)c1cccc2sc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3c12
InChIInChI=1S/C41H27NS.C7H10.C2H6/c42-41(31-16-9-15-29(25-31)27-11-3-1-4-12-27)36-19-10-20-39-40(36)37-26-30(21-24-38(37)43-39)33-23-22-32(28-13-5-2-6-14-28)34-17-7-8-18-35(33)34;1-7-5-3-2-4-6-7;1-2/h1-26,42H;3,5-6H,2,4H2,1H3;1-2H3/b42-41+;;
InChIKeyFQCYEPJQHWKUCL-NZWRDQTFSA-N
XLogP14.93
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.97
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431
8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophene-1-carboximidamide;phenylmethanamine;toluene
CID 145447770
[8-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methanimine
CID 145447392
[8-(4-phenylphenyl)dibenzothiophen-1-yl]methanimine
CID 145447302
2-cyclohexa-1,5-dien-1-yl-4-[8-(4-phenanthren-3-ylnaphthalen-1-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
CID 134198841
N'-[1-(3-dibenzothiophen-1-ylphenyl)ethenyl]-N-[1-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]ethylidene]benzenecarboximidamide
CID 163620186
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
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
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine?
The IUPAC name of ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine (CID 142352880) is ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine.
What is the SMILES notation for ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine?
The canonical SMILES for ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine is CC.CC1=CCCC=C1.[H]/N=C(\c1cccc(-c2ccccc2)c1)c1cccc2sc3ccc(-c4ccc(-c5ccccc5)c5ccccc45)cc3c12.
What is the InChIKey of ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine?
The InChIKey is FQCYEPJQHWKUCL-NZWRDQTFSA-N. The full InChI is InChI=1S/C41H27NS.C7H10.C2H6/c42-41(31-16-9-15-29(25-31)27-11-3-1-4-12-27)36-19-10-20-39-40(36)37-26-30(21-24-38(37)43-39)33-23-22-32(28-13-5-2-6-14-28)34-17-7-8-18-35(33)34;1-7-5-3-2-4-6-7;1-2/h1-26,42H;3,5-6H,2,4H2,1H3;1-2H3/b42-41+;;.
What are the key properties of ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine?
ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine has a molecular weight of 689.97 g/mol, XLogP of 14.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine is sourced from PubChem (CID 142352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).