N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine

C57H39NOS — CID 177099057

IUPACN-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5c4OCS5)ccc32)cc1
InChIInChI=1S/C57H39NOS/c1-5-18-39(19-6-1)56(40-20-7-2-8-21-40)50-29-16-14-27-46(50)48-36-43(33-35-51(48)56)58(53-30-17-31-54-55(53)59-38-60-54)44-32-34-47-45-26-13-15-28-49(45)57(52(47)37-44,41-22-9-3-10-23-41)42-24-11-4-12-25-42/h1-37H,38H2
InChIKeyLREDBGRTQZITBP-UHFFFAOYSA-N
MW786.01 g/mol
LogP14.32
Rot. Bonds7

About N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine

N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine (PubChem CID 177099057) has the molecular formula C57H39NOS and a molecular weight of 786.01 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine.

Molecular Properties

Compound NameN-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine
PubChem CID177099057
Molecular FormulaC57H39NOS
Molecular Weight786.01 g/mol
Exact Mass785.28
IUPAC NameN-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5c4OCS5)ccc32)cc1
InChIInChI=1S/C57H39NOS/c1-5-18-39(19-6-1)56(40-20-7-2-8-21-40)50-29-16-14-27-46(50)48-36-43(33-35-51(48)56)58(53-30-17-31-54-55(53)59-38-60-54)44-32-34-47-45-26-13-15-28-49(45)57(52(47)37-44,41-22-9-3-10-23-41)42-24-11-4-12-25-42/h1-37H,38H2
InChIKeyLREDBGRTQZITBP-UHFFFAOYSA-N
XLogP14.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.01
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177098774
N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine
CID 177098854
N-(9,9-diphenylfluoren-3-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-diphenylfluoren-3-amine
CID 121423447
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1-benzothiophen-7-amine
CID 177099122
N-(9,9-diphenylfluoren-4-yl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476709
N,N-bis(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-3-amine
CID 121423738
N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476077
2-N-(9,9-diphenylfluoren-3-yl)-2-N,2-N',2-N',3'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791813
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)dibenzothiophen-2-amine
CID 121423623
N-(9,9-diphenylfluoren-2-yl)-N-(2-phenylphenyl)tetraphenylen-2-amine
CID 139297876
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-1'-amine
CID 167290013
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9'-spirobi[fluorene]-4-amine
CID 121423710

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine?
The IUPAC name of N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine (CID 177099057) is N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine.
What is the SMILES notation for N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine?
The canonical SMILES for N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c4cccc5c4OCS5)ccc32)cc1.
What is the InChIKey of N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine?
The InChIKey is LREDBGRTQZITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NOS/c1-5-18-39(19-6-1)56(40-20-7-2-8-21-40)50-29-16-14-27-46(50)48-36-43(33-35-51(48)56)58(53-30-17-31-54-55(53)59-38-60-54)44-32-34-47-45-26-13-15-28-49(45)57(52(47)37-44,41-22-9-3-10-23-41)42-24-11-4-12-25-42/h1-37H,38H2.
What are the key properties of N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine?
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine has a molecular weight of 786.01 g/mol, XLogP of 14.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine is sourced from PubChem (CID 177099057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).