N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine

C67H49NS — CID 171402184

IUPACN,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4c(cc5sc6cc(-c7ccccc7)ccc6c35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21
InChIInChI=1S/C67H49NS/c1-65(2)54-29-17-14-26-48(54)50-36-33-46(39-57(50)65)68(47-34-37-51-49-27-15-18-30-55(49)66(3,4)58(51)40-47)64-62-52-28-16-19-31-56(52)67(44-22-10-6-11-23-44,45-24-12-7-13-25-45)59(62)41-61-63(64)53-35-32-43(38-60(53)69-61)42-20-8-5-9-21-42/h5-41H,1-4H3
InChIKeyWGOUDYRIKBYUMY-UHFFFAOYSA-N
MW900.20 g/mol
LogP18.17
Rot. Bonds6

About N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine

N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine (PubChem CID 171402184) has the molecular formula C67H49NS and a molecular weight of 900.20 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
PubChem CID171402184
Molecular FormulaC67H49NS
Molecular Weight900.20 g/mol
Exact Mass899.36
IUPAC NameN,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4c(cc5sc6cc(-c7ccccc7)ccc6c35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21
InChIInChI=1S/C67H49NS/c1-65(2)54-29-17-14-26-48(54)50-36-33-46(39-57(50)65)68(47-34-37-51-49-27-15-18-30-55(49)66(3,4)58(51)40-47)64-62-52-28-16-19-31-56(52)67(44-22-10-6-11-23-44,45-24-12-7-13-25-45)59(62)41-61-63(64)53-35-32-43(38-60(53)69-61)42-20-8-5-9-21-42/h5-41H,1-4H3
InChIKeyWGOUDYRIKBYUMY-UHFFFAOYSA-N
XLogP18.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.20
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine with MolForge

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Related Compounds

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
N,N-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7,12,12-triphenylindeno[2,1-b]fluoren-5-amine
CID 171401761
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7,12-triphenylfluoreno[2,3-b][1]benzothiol-2-amine
CID 171402147
N-(9,9-dimethylfluoren-2-yl)-7,7,12-triphenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402158
N-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-N,7,10,10-tetraphenylindeno[2,1-b]fluoren-5-amine
CID 171401927
N-(9,9-dimethylfluoren-2-yl)-N,2,7,7-tetraphenylfluoreno[2,3-b][1]benzofuran-12-amine
CID 171401773
N,N,9'-triphenylspiro[fluorene-9,7'-fluoreno[2,3-b][1]benzothiole]-12'-amine
CID 171401993
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-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118298338
9,9-dimethyl-N-[3-[8-(9-phenylfluoren-9-yl)dibenzothiophen-2-yl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 163676847
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-amine
CID 118298327
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-12-phenylfluoreno[2,3-b][1]benzothiol-10-amine
CID 171402194

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine (CID 171402184) is N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4c(cc5sc6cc(-c7ccccc7)ccc6c35)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine?
The InChIKey is WGOUDYRIKBYUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49NS/c1-65(2)54-29-17-14-26-48(54)50-36-33-46(39-57(50)65)68(47-34-37-51-49-27-15-18-30-55(49)66(3,4)58(51)40-47)64-62-52-28-16-19-31-56(52)67(44-22-10-6-11-23-44,45-24-12-7-13-25-45)59(62)41-61-63(64)53-35-32-43(38-60(53)69-61)42-20-8-5-9-21-42/h5-41H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine?
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine has a molecular weight of 900.20 g/mol, XLogP of 18.17, 6 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-dimethylfluoren-2-yl)-3,7,7-triphenylfluoreno[2,3-b][1]benzothiol-12-amine is sourced from PubChem (CID 171402184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).