N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine

C57H41NS3 — CID 163969255

IUPACN-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(C3=CC=C(c4cccc5c4sc4ccccc45)CC3)c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)cccc21
InChIInChI=1S/C57H41NS3/c1-57(2)47-20-6-3-14-46(47)52-48(57)33-32-45-44-19-11-21-49(55(44)61-56(45)52)58(36-28-24-34(25-29-36)38-15-9-17-42-40-12-4-7-22-50(40)59-53(38)42)37-30-26-35(27-31-37)39-16-10-18-43-41-13-5-8-23-51(41)60-54(39)43/h3-4,6-12,14-24,26-28,30-33H,5,13,25,29H2,1-2H3
InChIKeySOOFXHSDIOVAAV-UHFFFAOYSA-N
MW836.16 g/mol
LogP17.47
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine

N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine (PubChem CID 163969255) has the molecular formula C57H41NS3 and a molecular weight of 836.16 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
PubChem CID163969255
Molecular FormulaC57H41NS3
Molecular Weight836.16 g/mol
Exact Mass835.24
IUPAC NameN-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(C3=CC=C(c4cccc5c4sc4ccccc45)CC3)c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)cccc21
InChIInChI=1S/C57H41NS3/c1-57(2)47-20-6-3-14-46(47)52-48(57)33-32-45-44-19-11-21-49(55(44)61-56(45)52)58(36-28-24-34(25-29-36)38-15-9-17-42-40-12-4-7-22-50(40)59-53(38)42)37-30-26-35(27-31-37)39-16-10-18-43-41-13-5-8-23-51(41)60-54(39)43/h3-4,6-12,14-24,26-28,30-33H,5,13,25,29H2,1-2H3
InChIKeySOOFXHSDIOVAAV-UHFFFAOYSA-N
XLogP17.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.16
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
CID 166503502
N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118405381
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)cyclohexa-1,3-dien-1-yl]dibenzofuran-3-amine
CID 146247460
2-dibenzothiophen-2-yl-N-[2-(9,9-dimethylfluoren-4-yl)cyclohexa-1,5-dien-1-yl]-N-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)aniline
CID 170140542
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789139
N,N-bis(4-dibenzothiophen-4-ylphenyl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-amine
CID 155095555
N-(9,9-dimethylfluoren-4-yl)-N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113932
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-1-amine
CID 118193740
N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N,N-bis(4-dibenzofuran-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine;N,N-bis(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-amine;7,7-dimethyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]fluoreno[4,3-b][1]benzothiol-1-amine
CID 158308488

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine (CID 163969255) is N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine is CC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(C3=CC=C(c4cccc5c4sc4ccccc45)CC3)c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)cccc21.
What is the InChIKey of N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The InChIKey is SOOFXHSDIOVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41NS3/c1-57(2)47-20-6-3-14-46(47)52-48(57)33-32-45-44-19-11-21-49(55(44)61-56(45)52)58(36-28-24-34(25-29-36)38-15-9-17-42-40-12-4-7-22-50(40)59-53(38)42)37-30-26-35(27-31-37)39-16-10-18-43-41-13-5-8-23-51(41)60-54(39)43/h3-4,6-12,14-24,26-28,30-33H,5,13,25,29H2,1-2H3.
What are the key properties of N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine has a molecular weight of 836.16 g/mol, XLogP of 17.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylcyclohexa-1,3-dien-1-yl)-N-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 163969255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).