N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

C64H43NS — CID 171401587

IUPACN-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(cc5sc6ccccc6c35)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C64H43NS/c1-63(2)52-25-13-9-21-46(52)49-36-34-45(38-55(49)63)65(44-32-29-42(30-33-44)40-17-5-3-6-18-40)62-60-50-35-31-43(41-19-7-4-8-20-41)37-56(50)64(53-26-14-10-22-47(53)48-23-11-15-27-54(48)64)57(60)39-59-61(62)51-24-12-16-28-58(51)66-59/h3-39H,1-2H3
InChIKeyNBYSDZPBWLJLAX-UHFFFAOYSA-N
MW858.12 g/mol
LogP17.51
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine

N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (PubChem CID 171401587) has the molecular formula C64H43NS and a molecular weight of 858.12 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
PubChem CID171401587
Molecular FormulaC64H43NS
Molecular Weight858.12 g/mol
Exact Mass857.31
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(cc5sc6ccccc6c35)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)ccc3-4)cc21
InChIInChI=1S/C64H43NS/c1-63(2)52-25-13-9-21-46(52)49-36-34-45(38-55(49)63)65(44-32-29-42(30-33-44)40-17-5-3-6-18-40)62-60-50-35-31-43(41-19-7-4-8-20-41)37-56(50)64(53-26-14-10-22-47(53)48-23-11-15-27-54(48)64)57(60)39-59-61(62)51-24-12-16-28-58(51)66-59/h3-39H,1-2H3
InChIKeyNBYSDZPBWLJLAX-UHFFFAOYSA-N
XLogP17.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.12
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401993
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
CID 171402184
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-phenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-amine
CID 134551462
2'-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171402081
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
CID 171402182
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
N-(9,9-dimethylfluoren-2-yl)-5-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169280514
N-(9,9-dimethylfluoren-2-yl)-7,7,12-triphenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402158
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-ylphenyl)fluoren-2-amine
CID 134528088
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280286
N-(9,9-dimethylfluoren-2-yl)-6-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
CID 169280868

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine (CID 171401587) is N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(cc5sc6ccccc6c35)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccccc5)ccc3-4)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
The InChIKey is NBYSDZPBWLJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NS/c1-63(2)52-25-13-9-21-46(52)49-36-34-45(38-55(49)63)65(44-32-29-42(30-33-44)40-17-5-3-6-18-40)62-60-50-35-31-43(41-19-7-4-8-20-41)37-56(50)64(53-26-14-10-22-47(53)48-23-11-15-27-54(48)64)57(60)39-59-61(62)51-24-12-16-28-58(51)66-59/h3-39H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine?
N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine has a molecular weight of 858.12 g/mol, XLogP of 17.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-9'-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine is sourced from PubChem (CID 171401587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).