N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine

C66H43NOS — CID 177098730

IUPACN-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)-c4cc(-c6ccc7occc7c6)ccc4C5(c4ccccc4)c4ccccc4)c4ccc5sccc5c4)ccc32)cc1
InChIInChI=1S/C66H43NOS/c1-5-15-48(16-6-1)65(49-17-7-2-8-18-49)59-24-14-13-23-55(59)57-42-53(27-31-61(57)65)67(52-29-34-64-47(40-52)36-38-69-64)54-28-32-62-58(43-54)56-41-45(44-26-33-63-46(39-44)35-37-68-63)25-30-60(56)66(62,50-19-9-3-10-20-50)51-21-11-4-12-22-51/h1-43H
InChIKeyYVDQMPJRJKWKKP-UHFFFAOYSA-N
MW898.14 g/mol
LogP17.51
Rot. Bonds8

About N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine

N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine (PubChem CID 177098730) has the molecular formula C66H43NOS and a molecular weight of 898.14 g/mol. Its IUPAC name is N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine
PubChem CID177098730
Molecular FormulaC66H43NOS
Molecular Weight898.14 g/mol
Exact Mass897.31
IUPAC NameN-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)-c4cc(-c6ccc7occc7c6)ccc4C5(c4ccccc4)c4ccccc4)c4ccc5sccc5c4)ccc32)cc1
InChIInChI=1S/C66H43NOS/c1-5-15-48(16-6-1)65(49-17-7-2-8-18-49)59-24-14-13-23-55(59)57-42-53(27-31-61(57)65)67(52-29-34-64-47(40-52)36-38-69-64)54-28-32-62-58(43-54)56-41-45(44-26-33-63-46(39-44)35-37-68-63)25-30-60(56)66(62,50-19-9-3-10-20-50)51-21-11-4-12-22-51/h1-43H
InChIKeyYVDQMPJRJKWKKP-UHFFFAOYSA-N
XLogP17.51
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.14
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-diphenylfluoren-3-yl)-N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-1-benzothiophen-5-amine
CID 177098746
N-[4-(1-benzothiophen-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-3-amine
CID 177098975
N-[6-(1-benzothiophen-5-yl)naphthalen-2-yl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177099071
N-[4-(1-benzothiophen-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177099024
N-[3-(1-benzothiophen-5-yl)-5-cyclopentylphenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177098908
N-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118155143
N-(1-benzofuran-5-yl)-N-(9,9-diphenylfluoren-2-yl)-6,6-diphenylindeno[2,1-g][1]benzofuran-8-amine
CID 177098935
N,N-bis(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-3-amine
CID 121423738
N-(9,9-diphenylfluoren-2-yl)-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-1-benzofuran-6-amine
CID 177098995
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-3-phenylaniline
CID 162510714
3-(9,9-diphenylfluoren-3-yl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-N-phenylaniline
CID 162510737
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-2-phenyl-1-benzofuran-5-amine
CID 177099010

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine?
The IUPAC name of N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine (CID 177098730) is N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine.
What is the SMILES notation for N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine?
The canonical SMILES for N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)-c4cc(-c6ccc7occc7c6)ccc4C5(c4ccccc4)c4ccccc4)c4ccc5sccc5c4)ccc32)cc1.
What is the InChIKey of N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine?
The InChIKey is YVDQMPJRJKWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NOS/c1-5-15-48(16-6-1)65(49-17-7-2-8-18-49)59-24-14-13-23-55(59)57-42-53(27-31-61(57)65)67(52-29-34-64-47(40-52)36-38-69-64)54-28-32-62-58(43-54)56-41-45(44-26-33-63-46(39-44)35-37-68-63)25-30-60(56)66(62,50-19-9-3-10-20-50)51-21-11-4-12-22-51/h1-43H.
What are the key properties of N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine?
N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine has a molecular weight of 898.14 g/mol, XLogP of 17.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-benzofuran-5-yl)-9,9-diphenylfluoren-3-yl]-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-5-amine is sourced from PubChem (CID 177098730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).