N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine

C57H43NS — CID 177121734

IUPACN-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C57H43NS/c1-56(2,3)41-30-25-38(26-31-41)39-27-32-44(33-28-39)58(53-24-14-22-49-50-35-29-40-15-10-11-20-46(40)54(50)59-55(49)53)45-34-36-48-47-21-12-13-23-51(47)57(52(48)37-45,42-16-6-4-7-17-42)43-18-8-5-9-19-43/h4-37H,1-3H3
InChIKeyGNSLTKHPRYRSLD-UHFFFAOYSA-N
MW774.05 g/mol
LogP16.01
Rot. Bonds6

About N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine

N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 177121734) has the molecular formula C57H43NS and a molecular weight of 774.05 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID177121734
Molecular FormulaC57H43NS
Molecular Weight774.05 g/mol
Exact Mass773.31
IUPAC NameN-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESCC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C57H43NS/c1-56(2,3)41-30-25-38(26-31-41)39-27-32-44(33-28-39)58(53-24-14-22-49-50-35-29-40-15-10-11-20-46(40)54(50)59-55(49)53)45-34-36-48-47-21-12-13-23-51(47)57(52(48)37-45,42-16-6-4-7-17-42)43-18-8-5-9-19-43/h4-37H,1-3H3
InChIKeyGNSLTKHPRYRSLD-UHFFFAOYSA-N
XLogP16.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-N-naphtho[1,2-b][1]benzothiol-10-ylnaphtho[1,2-b][1]benzothiol-10-amine
CID 177121427
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 177114095
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)phenanthren-4-amine
CID 135271681
N-(9,9-diphenylfluoren-2-yl)-N-naphtho[1,2-b][1]benzothiol-10-yldibenzofuran-4-amine
CID 177121927
6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730546
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730535
N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-3-amine
CID 177122205
9-(4-tert-butylphenyl)-N-[9-(4-tert-butylphenyl)-9-phenylfluoren-2-yl]-9-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 177067003
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
CID 177122075
N-naphthalen-1-yl-9,9-diphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 59221522

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine (CID 177121734) is N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine is CC(C)(C)c1ccc(-c2ccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is GNSLTKHPRYRSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43NS/c1-56(2,3)41-30-25-38(26-31-41)39-27-32-44(33-28-39)58(53-24-14-22-49-50-35-29-40-15-10-11-20-46(40)54(50)59-55(49)53)45-34-36-48-47-21-12-13-23-51(47)57(52(48)37-45,42-16-6-4-7-17-42)43-18-8-5-9-19-43/h4-37H,1-3H3.
What are the key properties of N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine?
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine has a molecular weight of 774.05 g/mol, XLogP of 16.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 177121734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).