N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine

C60H45NS — CID 171401642

IUPACN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C60H45NS/c1-59(2)49-24-14-11-22-45(49)46-33-31-42(35-50(46)59)61(53-25-15-12-21-44(53)40-29-27-39(28-30-40)38-17-7-5-8-18-38)43-32-34-47-51(36-43)60(3,4)52-37-55-58(48-23-13-16-26-54(48)62-55)56(57(47)52)41-19-9-6-10-20-41/h5-37H,1-4H3
InChIKeyRBJNLZVUAYGIEH-UHFFFAOYSA-N
MW812.09 g/mol
LogP17.14
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine (PubChem CID 171401642) has the molecular formula C60H45NS and a molecular weight of 812.09 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
PubChem CID171401642
Molecular FormulaC60H45NS
Molecular Weight812.09 g/mol
Exact Mass811.33
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C60H45NS/c1-59(2)49-24-14-11-22-45(49)46-33-31-42(35-50(46)59)61(53-25-15-12-21-44(53)40-29-27-39(28-30-40)38-17-7-5-8-18-38)43-32-34-47-51(36-43)60(3,4)52-37-55-58(48-23-13-16-26-54(48)62-55)56(57(47)52)41-19-9-6-10-20-41/h5-37H,1-4H3
InChIKeyRBJNLZVUAYGIEH-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
7,7-dimethyl-12-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402193
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N,12-diphenylfluoreno[2,3-b][1]benzothiol-3-amine
CID 171401883
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414
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)-N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-12-phenylfluoreno[2,3-b][1]benzothiol-10-amine
CID 171402194
9,9-dimethyl-N-(3-phenylphenyl)-N-[2-[1-(2-phenylphenyl)dibenzothiophen-2-yl]phenyl]fluoren-2-amine
CID 177280990
7,7-dimethyl-N-(2-phenylphenyl)-N,5-bis(4-phenylphenyl)benzo[g]fluoren-9-amine
CID 121321506
N-(9,9-diphenylfluoren-2-yl)-7,7-dimethyl-N-naphthalen-2-yl-12-phenylfluoreno[2,3-b][1]benzothiol-9-amine
CID 171401772
N-(9,9-dimethylfluoren-2-yl)-N-[2-(4-phenylphenyl)phenyl]spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130463495
N-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine (CID 171401642) is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3cc5sc6ccccc6c5c(-c5ccccc5)c3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
The InChIKey is RBJNLZVUAYGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS/c1-59(2)49-24-14-11-22-45(49)46-33-31-42(35-50(46)59)61(53-25-15-12-21-44(53)40-29-27-39(28-30-40)38-17-7-5-8-18-38)43-32-34-47-51(36-43)60(3,4)52-37-55-58(48-23-13-16-26-54(48)62-55)56(57(47)52)41-19-9-6-10-20-41/h5-37H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine?
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine has a molecular weight of 812.09 g/mol, XLogP of 17.14, 6 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)-7,7-dimethyl-12-phenyl-N-[2-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzothiol-9-amine is sourced from PubChem (CID 171401642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).