6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine

C60H45NS — CID 171730531

IUPAC6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C60H45NS/c1-58(2,3)53-33-36-17-6-7-18-39(36)55-46-23-16-28-54(56(46)62-57(53)55)61(37-29-31-44-40-19-8-12-24-47(40)59(4,5)51(44)34-37)38-30-32-45-43-22-11-15-27-50(43)60(52(45)35-38)48-25-13-9-20-41(48)42-21-10-14-26-49(42)60/h6-35H,1-5H3
InChIKeyFBUZULVLGSJKQX-UHFFFAOYSA-N
MW812.09 g/mol
LogP16.62
Rot. Bonds3

About 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine

6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171730531) has the molecular formula C60H45NS and a molecular weight of 812.09 g/mol. Its IUPAC name is 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound Name6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171730531
Molecular FormulaC60H45NS
Molecular Weight812.09 g/mol
Exact Mass811.33
IUPAC Name6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C60H45NS/c1-58(2,3)53-33-36-17-6-7-18-39(36)55-46-23-16-28-54(56(46)62-57(53)55)61(37-29-31-44-40-19-8-12-24-47(40)59(4,5)51(44)34-37)38-30-32-45-43-22-11-15-27-50(43)60(52(45)35-38)48-25-13-9-20-41(48)42-21-10-14-26-49(42)60/h6-35H,1-5H3
InChIKeyFBUZULVLGSJKQX-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine with MolForge

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Related Compounds

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-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444456
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
7-tert-butyl-N-[2-(6-tert-butyldibenzothiophen-4-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174315922
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;1-N,1-N-diphenyl-4-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 159694712
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-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158728666
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157435553
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 165158535

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171730531) is 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine is CC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12.
What is the InChIKey of 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is FBUZULVLGSJKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS/c1-58(2,3)53-33-36-17-6-7-18-39(36)55-46-23-16-28-54(56(46)62-57(53)55)61(37-29-31-44-40-19-8-12-24-47(40)59(4,5)51(44)34-37)38-30-32-45-43-22-11-15-27-50(43)60(52(45)35-38)48-25-13-9-20-41(48)42-21-10-14-26-49(42)60/h6-35H,1-5H3.
What are the key properties of 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 812.09 g/mol, XLogP of 16.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171730531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).