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

C64H45NS — CID 170215780

IUPACN-[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
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)c4ccccc4-c4cccc5sc6c7ccccc7ccc6c45)cc3)c21
InChIInChI=1S/C64H45NS/c1-63(2)55-25-10-6-19-48(55)52-23-13-21-45(61(52)63)41-29-32-43(33-30-41)65(44-34-36-49-47-18-7-11-26-56(47)64(57(49)39-44)38-37-42-16-4-9-24-54(42)64)58-27-12-8-20-50(58)51-22-14-28-59-60(51)53-35-31-40-15-3-5-17-46(40)62(53)66-59/h3-36,39H,37-38H2,1-2H3
InChIKeyUEKLWSHZFQEIPT-UHFFFAOYSA-N
MW860.14 g/mol
LogP17.58
Rot. Bonds5

About 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

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 (PubChem CID 170215780) has the molecular formula C64H45NS and a molecular weight of 860.14 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[1,2-dihydroindene-3,9'-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[1,2-dihydroindene-3,9'-fluorene]-2'-amine
PubChem CID170215780
Molecular FormulaC64H45NS
Molecular Weight860.14 g/mol
Exact Mass859.33
IUPAC NameN-[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
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)c4ccccc4-c4cccc5sc6c7ccccc7ccc6c45)cc3)c21
InChIInChI=1S/C64H45NS/c1-63(2)55-25-10-6-19-48(55)52-23-13-21-45(61(52)63)41-29-32-43(33-30-41)65(44-34-36-49-47-18-7-11-26-56(47)64(57(49)39-44)38-37-42-16-4-9-24-54(42)64)58-27-12-8-20-50(58)51-22-14-28-59-60(51)53-35-31-40-15-3-5-17-46(40)62(53)66-59/h3-36,39H,37-38H2,1-2H3
InChIKeyUEKLWSHZFQEIPT-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-[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 with MolForge

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Related Compounds

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-[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-(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-[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-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170215897
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 170216408
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-(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-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170216259
2-dibenzothiophen-1-yl-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326460
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-[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

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[1,2-dihydroindene-3,9'-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[1,2-dihydroindene-3,9'-fluorene]-2'-amine (CID 170215780) is 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.
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[1,2-dihydroindene-3,9'-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[1,2-dihydroindene-3,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc5c(c4)C4(CCc6ccccc64)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[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
The InChIKey is UEKLWSHZFQEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45NS/c1-63(2)55-25-10-6-19-48(55)52-23-13-21-45(61(52)63)41-29-32-43(33-30-41)65(44-34-36-49-47-18-7-11-26-56(47)64(57(49)39-44)38-37-42-16-4-9-24-54(42)64)58-27-12-8-20-50(58)51-22-14-28-59-60(51)53-35-31-40-15-3-5-17-46(40)62(53)66-59/h3-36,39H,37-38H2,1-2H3.
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[1,2-dihydroindene-3,9'-fluorene]-2'-amine?
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 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-[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 is sourced from PubChem (CID 170215780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).