N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine

C53H47N — CID 168722805

IUPACN-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3[C@]43CC4CCC3C4)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C53H47N/c1-2-8-36(9-3-1)37-15-18-41(19-16-37)54(42-21-23-49-47(30-42)45-11-4-6-12-48(45)52(49)32-33-14-17-38(52)25-33)43-20-22-46-44-10-5-7-13-50(44)53(51(46)31-43)39-26-34-24-35(28-39)29-40(53)27-34/h1-13,15-16,18-23,30-31,33-35,38-40H,14,17,24-29,32H2/t33?,34?,35?,38?,39?,40?,52-,53?/m1/s1
InChIKeyVDAQGUAQLBCQFB-HTMABTDHSA-N
MW697.97 g/mol
LogP13.63
Rot. Bonds4

About N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine

N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 168722805) has the molecular formula C53H47N and a molecular weight of 697.97 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine
PubChem CID168722805
Molecular FormulaC53H47N
Molecular Weight697.97 g/mol
Exact Mass697.37
IUPAC NameN-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3[C@]43CC4CCC3C4)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C53H47N/c1-2-8-36(9-3-1)37-15-18-41(19-16-37)54(42-21-23-49-47(30-42)45-11-4-6-12-48(45)52(49)32-33-14-17-38(52)25-33)43-20-22-46-44-10-5-7-13-50(44)53(51(46)31-43)39-26-34-24-35(28-39)29-40(53)27-34/h1-13,15-16,18-23,30-31,33-35,38-40H,14,17,24-29,32H2/t33?,34?,35?,38?,39?,40?,52-,53?/m1/s1
InChIKeyVDAQGUAQLBCQFB-HTMABTDHSA-N
XLogP13.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.97
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2R,3S,7R)-3,7-dimethyl-N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 168722952
(1R,2R,3S,7R)-3,7-dimethyl-N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 174061376
N-(4-phenylnaphthalen-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722773
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393636
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)phenyl]aniline
CID 166508560
N-[4-(4-phenylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722865
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722400
N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722690
N-(3,4-diphenylphenyl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
CID 168723067
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399626

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine (CID 168722805) is N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3[C@]43CC4CCC3C4)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine?
The InChIKey is VDAQGUAQLBCQFB-HTMABTDHSA-N. The full InChI is InChI=1S/C53H47N/c1-2-8-36(9-3-1)37-15-18-41(19-16-37)54(42-21-23-49-47(30-42)45-11-4-6-12-48(45)52(49)32-33-14-17-38(52)25-33)43-20-22-46-44-10-5-7-13-50(44)53(51(46)31-43)39-26-34-24-35(28-39)29-40(53)27-34/h1-13,15-16,18-23,30-31,33-35,38-40H,14,17,24-29,32H2/t33?,34?,35?,38?,39?,40?,52-,53?/m1/s1.
What are the key properties of N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine?
N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 697.97 g/mol, XLogP of 13.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[(2R)-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-yl]spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 168722805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).