N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

C62H47NS — CID 170215897

IUPACN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4cccc5sc6c7ccccc7ccc6c45)cc3)c21
InChIInChI=1S/C62H47NS/c1-61(2)53-21-8-5-16-47(53)51-20-11-18-44(59(51)61)40-26-30-42(31-27-40)63(43-32-34-48-46-15-6-9-22-54(46)62(55(48)36-43)37-38-25-29-41(62)35-38)56-23-10-7-17-49(56)50-19-12-24-57-58(50)52-33-28-39-13-3-4-14-45(39)60(52)64-57/h3-24,26-28,30-34,36,38,41H,25,29,35,37H2,1-2H3
InChIKeyFIGQEOLYUSTBDI-UHFFFAOYSA-N
MW838.13 g/mol
LogP17.40
Rot. Bonds5

About N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (PubChem CID 170215897) has the molecular formula C62H47NS and a molecular weight of 838.13 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
PubChem CID170215897
Molecular FormulaC62H47NS
Molecular Weight838.13 g/mol
Exact Mass837.34
IUPAC NameN-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4cccc5sc6c7ccccc7ccc6c45)cc3)c21
InChIInChI=1S/C62H47NS/c1-61(2)53-21-8-5-16-47(53)51-20-11-18-44(59(51)61)40-26-30-42(31-27-40)63(43-32-34-48-46-15-6-9-22-54(46)62(55(48)36-43)37-38-25-29-41(62)35-38)56-23-10-7-17-49(56)50-19-12-24-57-58(50)52-33-28-39-13-3-4-14-45(39)60(52)64-57/h3-24,26-28,30-34,36,38,41H,25,29,35,37H2,1-2H3
InChIKeyFIGQEOLYUSTBDI-UHFFFAOYSA-N
XLogP17.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.13
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine with MolForge

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Related Compounds

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170218290
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217106
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170216571
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylnaphtho[1,2-b][1]benzofuran-7-amine
CID 170215940
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217152
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170215780
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217191
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170218009
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(9,9-diphenylfluoren-4-yl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170215903
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508547
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-[2-(2-phenylphenyl)phenyl]-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 170118198

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (CID 170215897) is N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4cccc5sc6c7ccccc7ccc6c45)cc3)c21.
What is the InChIKey of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The InChIKey is FIGQEOLYUSTBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47NS/c1-61(2)53-21-8-5-16-47(53)51-20-11-18-44(59(51)61)40-26-30-42(31-27-40)63(43-32-34-48-46-15-6-9-22-54(46)62(55(48)36-43)37-38-25-29-41(62)35-38)56-23-10-7-17-49(56)50-19-12-24-57-58(50)52-33-28-39-13-3-4-14-45(39)60(52)64-57/h3-24,26-28,30-34,36,38,41H,25,29,35,37H2,1-2H3.
What are the key properties of N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine has a molecular weight of 838.13 g/mol, XLogP of 17.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170215897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).