5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine

C54H45N3S — CID 167154520

IUPAC5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC1=CCCC(N(c2ccccc2)c2cc(-c3cccc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4S5)c3)cc(N(c3ccccc3)C3C=CC=CC3)c2)=C1
InChIInChI=1S/C54H45N3S/c1-6-20-42(21-7-1)55(43-22-8-2-9-23-43)49-36-41(37-50(38-49)56(44-24-10-3-11-25-44)45-26-12-4-13-27-45)40-19-18-30-47(35-40)57(46-28-14-5-15-29-46)48-33-34-54-52(39-48)51-31-16-17-32-53(51)58-54/h1-12,14-22,24-26,28-39,43,51,53H,13,23,27H2
InChIKeyFLPRDXOWOHRNDR-UHFFFAOYSA-N
MW768.04 g/mol
LogP14.90
Rot. Bonds10

About 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine

5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 167154520) has the molecular formula C54H45N3S and a molecular weight of 768.04 g/mol. Its IUPAC name is 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID167154520
Molecular FormulaC54H45N3S
Molecular Weight768.04 g/mol
Exact Mass767.33
IUPAC Name5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC1=CCCC(N(c2ccccc2)c2cc(-c3cccc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4S5)c3)cc(N(c3ccccc3)C3C=CC=CC3)c2)=C1
InChIInChI=1S/C54H45N3S/c1-6-20-42(21-7-1)55(43-22-8-2-9-23-43)49-36-41(37-50(38-49)56(44-24-10-3-11-25-44)45-26-12-4-13-27-45)40-19-18-30-47(35-40)57(46-28-14-5-15-29-46)48-33-34-54-52(39-48)51-31-16-17-32-53(51)58-54/h1-12,14-22,24-26,28-39,43,51,53H,13,23,27H2
InChIKeyFLPRDXOWOHRNDR-UHFFFAOYSA-N
XLogP14.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.04
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine 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-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
CID 170177812
2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
N-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-N-(3-phenylphenyl)-5a,9a-dihydrodibenzothiophen-2-amine
CID 170177943
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008
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
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
20-N-cyclohexa-1,3-dien-1-yl-10-N-cyclohexa-2,4-dien-1-yl-10-N,20-N-diphenyl-6,24-bis(9-phenyl-7,8-dihydrocarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene-10,20-diamine
CID 163545071
N-[4-[4-(N-[4-[4-[N-cyclohexa-1,3-dien-1-yl-4-[4-(3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl]phenyl]-3-methyl-N-(3-methylcyclohexa-2,4-dien-1-yl)aniline
CID 154936997
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538

Frequently Asked Questions

What is the IUPAC name of 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 167154520) is 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine is C1=CCCC(N(c2ccccc2)c2cc(-c3cccc(N(c4ccccc4)c4ccc5c(c4)C4C=CC=CC4S5)c3)cc(N(c3ccccc3)C3C=CC=CC3)c2)=C1.
What is the InChIKey of 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is FLPRDXOWOHRNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N3S/c1-6-20-42(21-7-1)55(43-22-8-2-9-23-43)49-36-41(37-50(38-49)56(44-24-10-3-11-25-44)45-26-12-4-13-27-45)40-19-18-30-47(35-40)57(46-28-14-5-15-29-46)48-33-34-54-52(39-48)51-31-16-17-32-53(51)58-54/h1-12,14-22,24-26,28-39,43,51,53H,13,23,27H2.
What are the key properties of 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 768.04 g/mol, XLogP of 14.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[N-(5a,9a-dihydrodibenzothiophen-2-yl)anilino]phenyl]-3-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 167154520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).