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

C65H51NO — CID 170216623

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C65H51NO/c1-64(2)57-24-7-5-20-53(57)55-23-11-22-50(62(55)64)43-15-10-17-47(37-43)66(46-16-9-14-42(36-46)49-21-12-26-60-61(49)56-29-27-41-13-3-4-18-51(41)63(56)67-60)48-28-30-54-52-19-6-8-25-58(52)65(59(54)38-48)44-32-39-31-40(34-44)35-45(65)33-39/h3-30,36-40,44-45H,31-35H2,1-2H3
InChIKeyWZPXYMLEEPUAGZ-UHFFFAOYSA-N
MW862.13 g/mol
LogP17.57
Rot. Bonds5

About 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

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 (PubChem CID 170216623) has the molecular formula C65H51NO and a molecular weight of 862.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
PubChem CID170216623
Molecular FormulaC65H51NO
Molecular Weight862.13 g/mol
Exact Mass861.40
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21
InChIInChI=1S/C65H51NO/c1-64(2)57-24-7-5-20-53(57)55-23-11-22-50(62(55)64)43-15-10-17-47(37-43)66(46-16-9-14-42(36-46)49-21-12-26-60-61(49)56-29-27-41-13-3-4-18-51(41)63(56)67-60)48-28-30-54-52-19-6-8-25-58(52)65(59(54)38-48)44-32-39-31-40(34-44)35-45(65)33-39/h3-30,36-40,44-45H,31-35H2,1-2H3
InChIKeyWZPXYMLEEPUAGZ-UHFFFAOYSA-N
XLogP17.57
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 517.57
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-[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-(3-dibenzofuran-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217258
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
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167330357
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-methyl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-9-phenylfluoren-2-amine
CID 170215504
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)fluoren-2-amine
CID 166939628
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9-methyl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-9-phenylfluoren-2-amine
CID 170217459
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217892
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-[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
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 170217241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)c3)c21.
What is the InChIKey of 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?
The InChIKey is WZPXYMLEEPUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51NO/c1-64(2)57-24-7-5-20-53(57)55-23-11-22-50(62(55)64)43-15-10-17-47(37-43)66(46-16-9-14-42(36-46)49-21-12-26-60-61(49)56-29-27-41-13-3-4-18-51(41)63(56)67-60)48-28-30-54-52-19-6-8-25-58(52)65(59(54)38-48)44-32-39-31-40(34-44)35-45(65)33-39/h3-30,36-40,44-45H,31-35H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 862.13 g/mol, XLogP of 17.57, 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-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170216623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).