3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline

C60H57N — CID 174061398

IUPAC3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3cccc4c3-c3ccccc3C43CCCCC3)cc2)c2cccc(-c3cccc4c3-c3ccccc3[C@@]43[C@H]4CC(C[C@@H](C)C4)C[C@@H]3C)c2)cc1
InChIInChI=1S/C60H57N/c1-39-24-28-46(29-25-39)61(47-30-26-43(27-31-47)49-18-12-22-55-57(49)51-16-5-7-20-53(51)59(55)32-9-4-10-33-59)48-15-11-14-44(38-48)50-19-13-23-56-58(50)52-17-6-8-21-54(52)60(56)41(3)36-42-34-40(2)35-45(60)37-42/h5-8,11-31,38,40-42,45H,4,9-10,32-37H2,1-3H3/t40-,41+,42?,45-,60-/m1/s1
InChIKeyXOGSRGADYHEEIJ-YFDKRSFESA-N
MW792.12 g/mol
LogP16.39
Rot. Bonds5

About 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline

3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline (PubChem CID 174061398) has the molecular formula C60H57N and a molecular weight of 792.12 g/mol. Its IUPAC name is 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline.

Molecular Properties

Compound Name3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline
PubChem CID174061398
Molecular FormulaC60H57N
Molecular Weight792.12 g/mol
Exact Mass791.45
IUPAC Name3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline
SMILESCc1ccc(N(c2ccc(-c3cccc4c3-c3ccccc3C43CCCCC3)cc2)c2cccc(-c3cccc4c3-c3ccccc3[C@@]43[C@H]4CC(C[C@@H](C)C4)C[C@@H]3C)c2)cc1
InChIInChI=1S/C60H57N/c1-39-24-28-46(29-25-39)61(47-30-26-43(27-31-47)49-18-12-22-55-57(49)51-16-5-7-20-53(51)59(55)32-9-4-10-33-59)48-15-11-14-44(38-48)50-19-13-23-56-58(50)52-17-6-8-21-54(52)60(56)41(3)36-42-34-40(2)35-45(60)37-42/h5-8,11-31,38,40-42,45H,4,9-10,32-37H2,1-3H3/t40-,41+,42?,45-,60-/m1/s1
InChIKeyXOGSRGADYHEEIJ-YFDKRSFESA-N
XLogP16.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.12
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline with MolForge

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Related Compounds

N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
CID 158686920
(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
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
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
7-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-9-phenyl-N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylcarbazol-2-amine
CID 168722567
(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-[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
(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
N-[4-(4-phenylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722415
N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722293
N-(3-phenylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168723014
N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722800

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline?
The IUPAC name of 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline (CID 174061398) is 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline.
What is the SMILES notation for 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline?
The canonical SMILES for 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline is Cc1ccc(N(c2ccc(-c3cccc4c3-c3ccccc3C43CCCCC3)cc2)c2cccc(-c3cccc4c3-c3ccccc3[C@@]43[C@H]4CC(C[C@@H](C)C4)C[C@@H]3C)c2)cc1.
What is the InChIKey of 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline?
The InChIKey is XOGSRGADYHEEIJ-YFDKRSFESA-N. The full InChI is InChI=1S/C60H57N/c1-39-24-28-46(29-25-39)61(47-30-26-43(27-31-47)49-18-12-22-55-57(49)51-16-5-7-20-53(51)59(55)32-9-4-10-33-59)48-15-11-14-44(38-48)50-19-13-23-56-58(50)52-17-6-8-21-54(52)60(56)41(3)36-42-34-40(2)35-45(60)37-42/h5-8,11-31,38,40-42,45H,4,9-10,32-37H2,1-3H3/t40-,41+,42?,45-,60-/m1/s1.
What are the key properties of 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline?
3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline has a molecular weight of 792.12 g/mol, XLogP of 16.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl]-N-(4-methylphenyl)-N-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)aniline is sourced from PubChem (CID 174061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).