(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine

C58H51NO — CID 174061929

IUPAC(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine
SMILESCC[C@H]1CC2CCCC(C2)C12c1ccccc1-c1cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43CCCC3)c12
InChIInChI=1S/C58H51NO/c1-2-39-34-37-14-11-15-40(35-37)58(39)52-23-7-4-16-44(52)47-20-13-24-53(55(47)58)59(42-30-31-51-49(36-42)45-17-3-6-22-50(45)57(51)32-9-10-33-57)41-28-26-38(27-29-41)43-19-12-21-48-46-18-5-8-25-54(46)60-56(43)48/h3-8,12-13,16-31,36-37,39-40H,2,9-11,14-15,32-35H2,1H3/t37?,39-,40?,58?/m0/s1
InChIKeyIOFCZBULFDZGPW-HZZWODNPSA-N
MW778.05 g/mol
LogP16.07
Rot. Bonds5

About (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine

(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine (PubChem CID 174061929) has the molecular formula C58H51NO and a molecular weight of 778.05 g/mol. Its IUPAC name is (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine.

Molecular Properties

Compound Name(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine
PubChem CID174061929
Molecular FormulaC58H51NO
Molecular Weight778.05 g/mol
Exact Mass777.40
IUPAC Name(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine
SMILESCC[C@H]1CC2CCCC(C2)C12c1ccccc1-c1cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43CCCC3)c12
InChIInChI=1S/C58H51NO/c1-2-39-34-37-14-11-15-40(35-37)58(39)52-23-7-4-16-44(52)47-20-13-24-53(55(47)58)59(42-30-31-51-49(36-42)45-17-3-6-22-50(45)57(51)32-9-10-33-57)41-28-26-38(27-29-41)43-19-12-21-48-46-18-5-8-25-54(46)60-56(43)48/h3-8,12-13,16-31,36-37,39-40H,2,9-11,14-15,32-35H2,1H3/t37?,39-,40?,58?/m0/s1
InChIKeyIOFCZBULFDZGPW-HZZWODNPSA-N
XLogP16.07
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 168722436
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573656
N-(3-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-amine
CID 170114215
N-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-spiro[fluorene-9,12'-tricyclo[4.4.1.13,9]dodecane]-3-yldibenzofuran-1-amine
CID 168722338
N-(4-naphthalen-1-ylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
CID 168723097
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[cyclopentane-1,9'-fluorene]-2'-yldibenzofuran-4-amine
CID 170216091
N-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573768
N-spiro[adamantane-2,9'-fluorene]-1'-yl-N-spiro[cyclohexane-1,9'-fluorene]-4'-yldibenzofuran-3-amine
CID 168722594
N-(4-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170113458
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline
CID 168839960
N-(4-naphthalen-1-ylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine
CID 156573602
N-[4-[4-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 71126808

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine?
The IUPAC name of (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine (CID 174061929) is (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine.
What is the SMILES notation for (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine?
The canonical SMILES for (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine is CC[C@H]1CC2CCCC(C2)C12c1ccccc1-c1cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)-c3ccccc3C43CCCC3)c12.
What is the InChIKey of (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine?
The InChIKey is IOFCZBULFDZGPW-HZZWODNPSA-N. The full InChI is InChI=1S/C58H51NO/c1-2-39-34-37-14-11-15-40(35-37)58(39)52-23-7-4-16-44(52)47-20-13-24-53(55(47)58)59(42-30-31-51-49(36-42)45-17-3-6-22-50(45)57(51)32-9-10-33-57)41-28-26-38(27-29-41)43-19-12-21-48-46-18-5-8-25-54(46)60-56(43)48/h3-8,12-13,16-31,36-37,39-40H,2,9-11,14-15,32-35H2,1H3/t37?,39-,40?,58?/m0/s1.
What are the key properties of (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine?
(3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine has a molecular weight of 778.05 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-dibenzofuran-4-ylphenyl)-3-ethyl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-1'-amine is sourced from PubChem (CID 174061929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).