N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine

C59H49NO — CID 166894198

IUPACN-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESCC1CC2CC(C)C3(c4ccccc4-c4cc(-c5ccccc5-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7oc8ccccc8c67)cc5)ccc43)C(C1)C2
InChIInChI=1S/C59H49NO/c1-38-33-40-35-39(2)59(45(34-38)36-40)53-19-10-8-17-50(53)52-37-44(27-32-54(52)59)49-16-7-6-15-48(49)43-25-30-47(31-26-43)60(46-28-23-42(24-29-46)41-13-4-3-5-14-41)55-20-12-22-57-58(55)51-18-9-11-21-56(51)61-57/h3-32,37-40,45H,33-36H2,1-2H3
InChIKeyOAYZFHMCSGLRKD-UHFFFAOYSA-N
MW788.05 g/mol
LogP16.42
Rot. Bonds6

About N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine

N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 166894198) has the molecular formula C59H49NO and a molecular weight of 788.05 g/mol. Its IUPAC name is N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID166894198
Molecular FormulaC59H49NO
Molecular Weight788.05 g/mol
Exact Mass787.38
IUPAC NameN-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
SMILESCC1CC2CC(C)C3(c4ccccc4-c4cc(-c5ccccc5-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7oc8ccccc8c67)cc5)ccc43)C(C1)C2
InChIInChI=1S/C59H49NO/c1-38-33-40-35-39(2)59(45(34-38)36-40)53-19-10-8-17-50(53)52-37-44(27-32-54(52)59)49-16-7-6-15-48(49)43-25-30-47(31-26-43)60(46-28-23-42(24-29-46)41-13-4-3-5-14-41)55-20-12-22-57-58(55)51-18-9-11-21-56(51)61-57/h3-32,37-40,45H,33-36H2,1-2H3
InChIKeyOAYZFHMCSGLRKD-UHFFFAOYSA-N
XLogP16.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]naphthalen-1-yl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
CID 174061698
N-(4-phenylphenyl)-N-[4-[3-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-1-amine;N-(4-phenylphenyl)-N-[4-[4-(2-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[4-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-2-amine;N-(4-phenylphenyl)-N-[4-[4-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 163902822
N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
CID 168723031
(1R,2S,3S,7R)-N-[(1S,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-N-(3,4-diphenylphenyl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-amine
CID 168722463
N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 166984173
N-[4-[(1R,2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-4-phenylaniline
CID 168722482
N-(3-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-1-amine;N-(4-phenylphenyl)-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-1-amine
CID 157240571
N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-1-amine;N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-1-amine
CID 163876637
(1S,2S,3S,7R)-N-[(1S,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-N-(3,5-diphenylphenyl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-amine
CID 168722810
2-(6'-dibenzofuran-1-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 170047048
(1R,2R,3S,7R)-N-[3-[3-[(2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]phenyl]-3,7-dimethyl-N-(4-phenylphenyl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 174061394
9,9-dimethyl-N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-(3-phenyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-4-amine;N-(3-methyl-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 159494511

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine (CID 166894198) is N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine is CC1CC2CC(C)C3(c4ccccc4-c4cc(-c5ccccc5-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7oc8ccccc8c67)cc5)ccc43)C(C1)C2.
What is the InChIKey of N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is OAYZFHMCSGLRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49NO/c1-38-33-40-35-39(2)59(45(34-38)36-40)53-19-10-8-17-50(53)52-37-44(27-32-54(52)59)49-16-7-6-15-48(49)43-25-30-47(31-26-43)60(46-28-23-42(24-29-46)41-13-4-3-5-14-41)55-20-12-22-57-58(55)51-18-9-11-21-56(51)61-57/h3-32,37-40,45H,33-36H2,1-2H3.
What are the key properties of N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine?
N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 788.05 g/mol, XLogP of 16.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 166894198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).