N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine

C64H45NS — CID 170217273

IUPACN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCc5ccccc53)c3ccccc3-4)c21
InChIInChI=1S/C64H45NS/c1-63(2)56-26-10-6-19-48(56)51-22-14-23-52(60(51)63)50-20-8-12-28-59(50)65(44-34-36-49-47-18-7-11-27-57(47)64(58(49)39-44)38-37-42-16-4-9-25-55(42)64)43-32-29-41(30-33-43)46-21-13-24-53-54-35-31-40-15-3-5-17-45(40)62(54)66-61(46)53/h3-36,39H,37-38H2,1-2H3
InChIKeyGDCQRJAAFAONGS-UHFFFAOYSA-N
MW860.14 g/mol
LogP17.58
Rot. Bonds5

About N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine (PubChem CID 170217273) has the molecular formula C64H45NS and a molecular weight of 860.14 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
PubChem CID170217273
Molecular FormulaC64H45NS
Molecular Weight860.14 g/mol
Exact Mass859.33
IUPAC NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCc5ccccc53)c3ccccc3-4)c21
InChIInChI=1S/C64H45NS/c1-63(2)56-26-10-6-19-48(56)51-22-14-23-52(60(51)63)50-20-8-12-28-59(50)65(44-34-36-49-47-18-7-11-27-57(47)64(58(49)39-44)38-37-42-16-4-9-25-55(42)64)43-32-29-41(30-33-43)46-21-13-24-53-54-35-31-40-15-3-5-17-45(40)62(54)66-61(46)53/h3-36,39H,37-38H2,1-2H3
InChIKeyGDCQRJAAFAONGS-UHFFFAOYSA-N
XLogP17.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.14
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine with MolForge

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Related Compounds

N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217828
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-10-ylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217272
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217336
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217847
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170215799
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-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217849
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-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenylaniline
CID 150090867
N-(2-dibenzofuran-1-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170216421
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 170216408

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine (CID 170217273) is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCc5ccccc53)c3ccccc3-4)c21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
The InChIKey is GDCQRJAAFAONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45NS/c1-63(2)56-26-10-6-19-48(56)51-22-14-23-52(60(51)63)50-20-8-12-28-59(50)65(44-34-36-49-47-18-7-11-27-57(47)64(58(49)39-44)38-37-42-16-4-9-25-55(42)64)43-32-29-41(30-33-43)46-21-13-24-53-54-35-31-40-15-3-5-17-45(40)62(54)66-61(46)53/h3-36,39H,37-38H2,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine has a molecular weight of 860.14 g/mol, XLogP of 17.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).