1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine

C63H40Br2N2OS2 — CID 126702886

IUPAC1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(Br)cc3)c3ccc(-c4ccc5c(c4)sc4c(N(c6ccc(Br)cc6)c6cccc7c6sc6ccccc67)cccc45)c4c3oc3ccccc34)cccc21
InChIInChI=1S/C63H40Br2N2OS2/c1-63(2)49-17-6-3-13-47(49)59-50(63)18-11-19-51(59)66(40-29-25-38(64)26-30-40)52-35-34-42(58-48-14-4-7-22-55(48)68-60(52)58)37-24-33-44-46-16-10-21-54(62(46)70-57(44)36-37)67(41-31-27-39(65)28-32-41)53-20-9-15-45-43-12-5-8-23-56(43)69-61(45)53/h3-36H,1-2H3
InChIKeyATBRBWVENBUKNU-UHFFFAOYSA-N
MW1064.97 g/mol
LogP20.76
Rot. Bonds7

About 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine

1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine (PubChem CID 126702886) has the molecular formula C63H40Br2N2OS2 and a molecular weight of 1064.97 g/mol. Its IUPAC name is 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine.

Molecular Properties

Compound Name1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine
PubChem CID126702886
Molecular FormulaC63H40Br2N2OS2
Molecular Weight1064.97 g/mol
Exact Mass1062.09
IUPAC Name1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(Br)cc3)c3ccc(-c4ccc5c(c4)sc4c(N(c6ccc(Br)cc6)c6cccc7c6sc6ccccc67)cccc45)c4c3oc3ccccc34)cccc21
InChIInChI=1S/C63H40Br2N2OS2/c1-63(2)49-17-6-3-13-47(49)59-50(63)18-11-19-51(59)66(40-29-25-38(64)26-30-40)52-35-34-42(58-48-14-4-7-22-55(48)68-60(52)58)37-24-33-44-46-16-10-21-54(62(46)70-57(44)36-37)67(41-31-27-39(65)28-32-41)53-20-9-15-45-43-12-5-8-23-56(43)69-61(45)53/h3-36H,1-2H3
InChIKeyATBRBWVENBUKNU-UHFFFAOYSA-N
XLogP20.76
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.97
LogP ≤ 520.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-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-(9,9-dimethylfluoren-4-yl)-N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113932
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114078
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-4-yl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-4-amine
CID 172544925
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
N-(3-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(2-dibenzothiophen-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-4-amine;methane
CID 158086390
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-amine;N-(9,9-dimethylfluoren-4-yl)-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-amine;N-(9,9-dimethylfluoren-4-yl)-8-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine;N-(9,9-dimethylfluoren-4-yl)-N-triphenylen-2-yldibenzofuran-1-amine
CID 160970830
N-(4-dibenzofuran-1-ylphenyl)-N-(3-phenanthren-2-ylphenyl)phenanthren-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine;N-(9,9-dimethylfluoren-4-yl)-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine;N-phenanthren-9-yl-N-(3-phenanthren-2-ylphenyl)dibenzofuran-1-amine;N-phenanthren-9-yl-N-(4-phenanthren-2-ylphenyl)dibenzofuran-4-amine;N-phenanthren-9-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine;N-phenanthren-9-yl-N-(4-phenanthren-2-ylphenyl)triphenylen-2-amine
CID 163965007
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789139
N-dibenzothiophen-4-yl-4-(9-methylfluoren-9-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 169022450
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine?
The IUPAC name of 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine (CID 126702886) is 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine.
What is the SMILES notation for 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine?
The canonical SMILES for 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(Br)cc3)c3ccc(-c4ccc5c(c4)sc4c(N(c6ccc(Br)cc6)c6cccc7c6sc6ccccc67)cccc45)c4c3oc3ccccc34)cccc21.
What is the InChIKey of 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine?
The InChIKey is ATBRBWVENBUKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40Br2N2OS2/c1-63(2)49-17-6-3-13-47(49)59-50(63)18-11-19-51(59)66(40-29-25-38(64)26-30-40)52-35-34-42(58-48-14-4-7-22-55(48)68-60(52)58)37-24-33-44-46-16-10-21-54(62(46)70-57(44)36-37)67(41-31-27-39(65)28-32-41)53-20-9-15-45-43-12-5-8-23-56(43)69-61(45)53/h3-36H,1-2H3.
What are the key properties of 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine?
1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine has a molecular weight of 1064.97 g/mol, XLogP of 20.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-N-dibenzothiophen-4-ylanilino)dibenzothiophen-3-yl]-N-(4-bromophenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-4-amine is sourced from PubChem (CID 126702886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).