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

C65H51NS — CID 170216649

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C65H51NS/c1-64(2)58-22-7-5-17-53(58)55-20-10-18-49(61(55)64)43-13-9-14-47(37-43)66(46-27-24-42(25-28-46)51-19-11-21-56-57-30-26-41-12-3-4-15-50(41)63(57)67-62(51)56)48-29-31-54-52-16-6-8-23-59(52)65(60(54)38-48)44-33-39-32-40(35-44)36-45(65)34-39/h3-31,37-40,44-45H,32-36H2,1-2H3
InChIKeyUHLVIMZMWZBFQU-UHFFFAOYSA-N
MW878.20 g/mol
LogP18.04
Rot. Bonds5

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

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170216649) has the molecular formula C65H51NS and a molecular weight of 878.20 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
PubChem CID170216649
Molecular FormulaC65H51NS
Molecular Weight878.20 g/mol
Exact Mass877.37
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C65H51NS/c1-64(2)58-22-7-5-17-53(58)55-20-10-18-49(61(55)64)43-13-9-14-47(37-43)66(46-27-24-42(25-28-46)51-19-11-21-56-57-30-26-41-12-3-4-15-50(41)63(57)67-62(51)56)48-29-31-54-52-16-6-8-23-59(52)65(60(54)38-48)44-33-39-32-40(35-44)36-45(65)34-39/h3-31,37-40,44-45H,32-36H2,1-2H3
InChIKeyUHLVIMZMWZBFQU-UHFFFAOYSA-N
XLogP18.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.20
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216654
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216623
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216650
N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(3-naphthalen-1-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-phenanthren-2-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 157226955
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217241
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217331
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(3-phenanthren-1-ylphenyl)fluoren-2-amine
CID 170215462
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[adamantane-2,9'-fluorene]-2'-ylnaphtho[1,2-b][1]benzofuran-7-amine
CID 170218059
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-ylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158875023
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-2-amine
CID 156568019
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (CID 170216649) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc(-c5cccc6c5sc5c7ccccc7ccc65)cc4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
The InChIKey is UHLVIMZMWZBFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51NS/c1-64(2)58-22-7-5-17-53(58)55-20-10-18-49(61(55)64)43-13-9-14-47(37-43)66(46-27-24-42(25-28-46)51-19-11-21-56-57-30-26-41-12-3-4-15-50(41)63(57)67-62(51)56)48-29-31-54-52-16-6-8-23-59(52)65(60(54)38-48)44-33-39-32-40(35-44)36-45(65)34-39/h3-31,37-40,44-45H,32-36H2,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 878.20 g/mol, XLogP of 18.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170216649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).