N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine

C63H43NOS — CID 177098774

IUPACN-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4cccc(-c5ccc6c(c5)SCO6)c4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc32)cc1
InChIInChI=1S/C63H43NOS/c1-5-19-45(20-6-1)62(46-21-7-2-8-22-46)57-31-16-14-29-53(57)55-40-50(34-36-58(55)62)64(49-27-17-18-43(38-49)44-32-37-60-61(39-44)66-42-65-60)51-33-35-54-52-28-13-15-30-56(52)63(59(54)41-51,47-23-9-3-10-24-47)48-25-11-4-12-26-48/h1-41H,42H2
InChIKeyNWVLHRZJAXAULH-UHFFFAOYSA-N
MW862.11 g/mol
LogP15.99
Rot. Bonds8

About N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine

N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine (PubChem CID 177098774) has the molecular formula C63H43NOS and a molecular weight of 862.11 g/mol. Its IUPAC name is N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
PubChem CID177098774
Molecular FormulaC63H43NOS
Molecular Weight862.11 g/mol
Exact Mass861.31
IUPAC NameN-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4cccc(-c5ccc6c(c5)SCO6)c4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc32)cc1
InChIInChI=1S/C63H43NOS/c1-5-19-45(20-6-1)62(46-21-7-2-8-22-46)57-31-16-14-29-53(57)55-40-50(34-36-58(55)62)64(49-27-17-18-43(38-49)44-32-37-60-61(39-44)66-42-65-60)51-33-35-54-52-28-13-15-30-56(52)63(59(54)41-51,47-23-9-3-10-24-47)48-25-11-4-12-26-48/h1-41H,42H2
InChIKeyNWVLHRZJAXAULH-UHFFFAOYSA-N
XLogP15.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)-9,9-diphenyl-N-[3-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 121423591
N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-3-yl)-1,3-benzoxathiol-7-amine
CID 177099057
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138477229
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177099120
3-(9,9-diphenylfluoren-3-yl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-N-phenylaniline
CID 162510737
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-3-phenylaniline
CID 162510714
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 154972931
N-(9,9-diphenylfluoren-3-yl)-N-[2-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-(9,9-diphenylfluoren-3-yl)-N-[3-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-(9,9-diphenylfluoren-3-yl)-N-[3-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 159940117
N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-diphenyl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121423779

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine?
The IUPAC name of N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine (CID 177098774) is N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine.
What is the SMILES notation for N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine?
The canonical SMILES for N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc(N(c4cccc(-c5ccc6c(c5)SCO6)c4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc32)cc1.
What is the InChIKey of N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine?
The InChIKey is NWVLHRZJAXAULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43NOS/c1-5-19-45(20-6-1)62(46-21-7-2-8-22-46)57-31-16-14-29-53(57)55-40-50(34-36-58(55)62)64(49-27-17-18-43(38-49)44-32-37-60-61(39-44)66-42-65-60)51-33-35-54-52-28-13-15-30-56(52)63(59(54)41-51,47-23-9-3-10-24-47)48-25-11-4-12-26-48/h1-41H,42H2.
What are the key properties of N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine?
N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine has a molecular weight of 862.11 g/mol, XLogP of 15.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine is sourced from PubChem (CID 177098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).