N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine

C57H37NOS2 — CID 166503502

IUPACN-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cccc21
InChIInChI=1S/C57H37NOS2/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/h3-33H,1-2H3
InChIKeyHMTYNXCERMSLSA-UHFFFAOYSA-N
MW816.06 g/mol
LogP17.43
Rot. Bonds5

About N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine

N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine (PubChem CID 166503502) has the molecular formula C57H37NOS2 and a molecular weight of 816.06 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
PubChem CID166503502
Molecular FormulaC57H37NOS2
Molecular Weight816.06 g/mol
Exact Mass815.23
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cccc21
InChIInChI=1S/C57H37NOS2/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/h3-33H,1-2H3
InChIKeyHMTYNXCERMSLSA-UHFFFAOYSA-N
XLogP17.43
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 162178782
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-diphenylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(7,7-diphenylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]-4-phenylaniline
CID 158521504
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
N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-diphenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 159258852
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-phenyldibenzofuran-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160559778
N,N-bis(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-amine;N-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 158046690
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3,5-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3,5-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenylaniline
CID 159251847
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-4-amine
CID 121424347
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;7,7-dimethyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]fluoreno[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 161348312
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501986
N-(3-dibenzofuran-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(2-dibenzothiophen-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(3-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 162208144
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine
CID 130463180

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine (CID 166503502) is N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine is CC1(C)c2ccccc2-c2c1ccc1c2sc2c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc(-c4cccc5c4sc4ccccc45)cc3)cccc21.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
The InChIKey is HMTYNXCERMSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NOS2/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/h3-33H,1-2H3.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine has a molecular weight of 816.06 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 166503502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).