5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine

C56H54N2O4S — CID 123408705

IUPAC5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine
SMILESCOC(OC)c1ccc(N(c2cccc(C)c2)c2ccc3c(c2)S(c2ccccc2)(C2C=CC=CC2)c2cc(N(c4ccc(C5OCCO5)cc4)C4C=CC=C(C)C4)ccc2-3)cc1
InChIInChI=1S/C56H54N2O4S/c1-39-13-11-15-45(35-39)57(43-25-21-41(22-26-43)55(59-3)60-4)47-29-31-51-52-32-30-48(38-54(52)63(53(51)37-47,49-17-7-5-8-18-49)50-19-9-6-10-20-50)58(46-16-12-14-40(2)36-46)44-27-23-42(24-28-44)56-61-33-34-62-56/h5-19,21-32,35,37-38,46,50,55-56H,20,33-34,36H2,1-4H3
InChIKeyYFVOORPCIHHKAE-UHFFFAOYSA-N
MW851.12 g/mol
LogP14.36
Rot. Bonds12

About 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine

5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine (PubChem CID 123408705) has the molecular formula C56H54N2O4S and a molecular weight of 851.12 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine
PubChem CID123408705
Molecular FormulaC56H54N2O4S
Molecular Weight851.12 g/mol
Exact Mass850.38
IUPAC Name5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine
SMILESCOC(OC)c1ccc(N(c2cccc(C)c2)c2ccc3c(c2)S(c2ccccc2)(C2C=CC=CC2)c2cc(N(c4ccc(C5OCCO5)cc4)C4C=CC=C(C)C4)ccc2-3)cc1
InChIInChI=1S/C56H54N2O4S/c1-39-13-11-15-45(35-39)57(43-25-21-41(22-26-43)55(59-3)60-4)47-29-31-51-52-32-30-48(38-54(52)63(53(51)37-47,49-17-7-5-8-18-49)50-19-9-6-10-20-50)58(46-16-12-14-40(2)36-46)44-27-23-42(24-28-44)56-61-33-34-62-56/h5-19,21-32,35,37-38,46,50,55-56H,20,33-34,36H2,1-4H3
InChIKeyYFVOORPCIHHKAE-UHFFFAOYSA-N
XLogP14.36
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.12
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine with MolForge

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Related Compounds

1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
CID 140938297
9-N-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,7,11,11,12,12-hexamethyl-9-N-(5-methylcyclohexa-2,4-dien-1-yl)-2-N-(3-methylphenyl)-2-N-(3-phenylphenyl)indeno[2,1-a]fluorene-2,9-diamine
CID 70952593
N,N-diphenyl-3-[5-(N-[3-[3-(N-[3-[5-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]phenyl]anilino)phenyl]phenyl]anilino)cyclohexa-1,3-dien-1-yl]aniline
CID 59110985
3-N-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-3-N,9-N,9-N-triphenyl-5-[4-(N-phenylanilino)phenyl]indeno[2,1-b]carbazole-3,9-diamine
CID 90050746
N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
CID 167281793
N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
CID 143129602
1-N,4-N-bis[4-(4-methoxy-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59738736
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
3-methyl-N-(3-methylcyclohexen-1-yl)-5-[2-methyl-4-(3-methyl-N-(5-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-N-(3-methylphenyl)cyclohepta-1,4,6-trien-1-amine
CID 138600389
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-9,9-dimethyl-7-(3-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 138714538
3-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 89375037

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine (CID 123408705) is 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine is COC(OC)c1ccc(N(c2cccc(C)c2)c2ccc3c(c2)S(c2ccccc2)(C2C=CC=CC2)c2cc(N(c4ccc(C5OCCO5)cc4)C4C=CC=C(C)C4)ccc2-3)cc1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine?
The InChIKey is YFVOORPCIHHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N2O4S/c1-39-13-11-15-45(35-39)57(43-25-21-41(22-26-43)55(59-3)60-4)47-29-31-51-52-32-30-48(38-54(52)63(53(51)37-47,49-17-7-5-8-18-49)50-19-9-6-10-20-50)58(46-16-12-14-40(2)36-46)44-27-23-42(24-28-44)56-61-33-34-62-56/h5-19,21-32,35,37-38,46,50,55-56H,20,33-34,36H2,1-4H3.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine?
5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine has a molecular weight of 851.12 g/mol, XLogP of 14.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-7-N-[4-(dimethoxymethyl)phenyl]-3-N-[4-(1,3-dioxolan-2-yl)phenyl]-3-N-(5-methylcyclohexa-2,4-dien-1-yl)-7-N-(3-methylphenyl)-5-phenyldibenzothiophene-3,7-diamine is sourced from PubChem (CID 123408705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).