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

C61H47NS — CID 170217272

IUPACN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c21
InChIInChI=1S/C61H47NS/c1-60(2)53-25-9-6-19-46(53)49-22-15-23-50(57(49)60)48-20-8-11-27-56(48)62(42-33-35-47-45-18-7-10-26-54(45)61(55(47)38-42)36-12-3-13-37-61)41-31-28-40(29-32-41)44-21-14-24-51-52-34-30-39-16-4-5-17-43(39)59(52)63-58(44)51/h4-11,14-35,38H,3,12-13,36-37H2,1-2H3
InChIKeyDZGAEGUTWRTVBE-UHFFFAOYSA-N
MW826.12 g/mol
LogP17.55
Rot. Bonds5

About 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

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 (PubChem CID 170217272) has the molecular formula C61H47NS and a molecular weight of 826.12 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[cyclohexane-1,9'-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[cyclohexane-1,9'-fluorene]-2'-amine
PubChem CID170217272
Molecular FormulaC61H47NS
Molecular Weight826.12 g/mol
Exact Mass825.34
IUPAC NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c21
InChIInChI=1S/C61H47NS/c1-60(2)53-25-9-6-19-46(53)49-22-15-23-50(57(49)60)48-20-8-11-27-56(48)62(42-33-35-47-45-18-7-10-26-54(45)61(55(47)38-42)36-12-3-13-37-61)41-31-28-40(29-32-41)44-21-14-24-51-52-34-30-39-16-4-5-17-43(39)59(52)63-58(44)51/h4-11,14-35,38H,3,12-13,36-37H2,1-2H3
InChIKeyDZGAEGUTWRTVBE-UHFFFAOYSA-N
XLogP17.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.12
LogP ≤ 517.55
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[cyclohexane-1,9'-fluorene]-2'-amine with MolForge

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Related Compounds

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-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216077
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
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-naphthalen-1-ylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216061
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217349
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 170217891
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217209
1-N-(9,9-dimethylfluoren-2-yl)-4-N-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-[4-(N-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;1-N,4-N-diphenyl-4-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-1-N-[4-[4-(N-[4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-spiro[cyclohexane-1,9'-fluorene]-2'-ylanilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 158953049
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-[2-(4-tert-butylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170215895
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170216462
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217158

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[cyclohexane-1,9'-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[cyclohexane-1,9'-fluorene]-2'-amine (CID 170217272) is 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.
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[cyclohexane-1,9'-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[cyclohexane-1,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4c6ccccc6ccc54)cc3)c3ccc4c(c3)C3(CCCCC3)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[cyclohexane-1,9'-fluorene]-2'-amine?
The InChIKey is DZGAEGUTWRTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47NS/c1-60(2)53-25-9-6-19-46(53)49-22-15-23-50(57(49)60)48-20-8-11-27-56(48)62(42-33-35-47-45-18-7-10-26-54(45)61(55(47)38-42)36-12-3-13-37-61)41-31-28-40(29-32-41)44-21-14-24-51-52-34-30-39-16-4-5-17-43(39)59(52)63-58(44)51/h4-11,14-35,38H,3,12-13,36-37H2,1-2H3.
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[cyclohexane-1,9'-fluorene]-2'-amine?
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 has a molecular weight of 826.12 g/mol, XLogP of 17.55, 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[cyclohexane-1,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).