N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine

C58H39NS — CID 177098766

IUPACN,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cccc(N(c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5sccc45)c32)cc1
InChIInChI=1S/C58H39NS/c1-5-20-40(21-6-1)57(41-22-7-2-8-23-41)49-32-15-13-28-44(49)46-30-17-35-52(55(46)57)59(51-34-19-37-54-48(51)38-39-60-54)53-36-18-31-47-45-29-14-16-33-50(45)58(56(47)53,42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-39H
InChIKeyHNTUEZXYOVBUKT-UHFFFAOYSA-N
MW782.02 g/mol
LogP15.10
Rot. Bonds7

About N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine

N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine (PubChem CID 177098766) has the molecular formula C58H39NS and a molecular weight of 782.02 g/mol. Its IUPAC name is N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine
PubChem CID177098766
Molecular FormulaC58H39NS
Molecular Weight782.02 g/mol
Exact Mass781.28
IUPAC NameN,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cccc(N(c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5sccc45)c32)cc1
InChIInChI=1S/C58H39NS/c1-5-20-40(21-6-1)57(41-22-7-2-8-23-41)49-32-15-13-28-44(49)46-30-17-35-52(55(46)57)59(51-34-19-37-54-48(51)38-39-60-54)53-36-18-31-47-45-29-14-16-33-50(45)58(56(47)53,42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-39H
InChIKeyHNTUEZXYOVBUKT-UHFFFAOYSA-N
XLogP15.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.02
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(9,9-diphenylfluoren-3-yl)-1-benzothiophen-4-amine
CID 177098967
9,9-diphenyl-N,N-bis(4-phenylphenyl)fluoren-1-amine
CID 90277808
N-[4-(3,5-diphenylphenyl)phenyl]-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-1-amine
CID 121381614
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[2-(3-phenylphenyl)phenyl]fluoren-1-amine
CID 121381740
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(3-phenylphenyl)phenyl]fluoren-1-amine;9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]fluoren-1-amine;9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]fluoren-1-amine
CID 161362577
9,9-diphenyl-N-(1-phenylnaphthalen-2-yl)-N-[3-(3-phenylphenyl)phenyl]fluoren-1-amine
CID 166048454
3-N-(9,9-diphenylfluoren-3-yl)-1-N,1-N-diphenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine;3-N-(9,9-diphenylfluoren-1-yl)-3-N-[3-(9-phenylfluoren-9-yl)phenyl]-1-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 161236726
9,9-diphenyl-N-(4-phenylphenyl)-N-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]fluoren-1-amine
CID 167260563
7-(9-phenylfluoren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-1-amine
CID 163485667
1-fluoro-9,9-diphenylfluorene
CID 170080544
N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-1-amine
CID 177063669
9,9-diphenylfluorene;methane
CID 145331804

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine?
The IUPAC name of N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine (CID 177098766) is N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine.
What is the SMILES notation for N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine?
The canonical SMILES for N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cccc(N(c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5sccc45)c32)cc1.
What is the InChIKey of N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine?
The InChIKey is HNTUEZXYOVBUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39NS/c1-5-20-40(21-6-1)57(41-22-7-2-8-23-41)49-32-15-13-28-44(49)46-30-17-35-52(55(46)57)59(51-34-19-37-54-48(51)38-39-60-54)53-36-18-31-47-45-29-14-16-33-50(45)58(56(47)53,42-24-9-3-10-25-42)43-26-11-4-12-27-43/h1-39H.
What are the key properties of N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine?
N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine has a molecular weight of 782.02 g/mol, XLogP of 15.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9-diphenylfluoren-1-yl)-1-benzothiophen-4-amine is sourced from PubChem (CID 177098766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).