9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine

C56H52N2 — CID 168810459

IUPAC9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine
SMILESCCC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5CC6CC(C5)CC4C6)cc3)c21
InChIInChI=1S/C56H52N2/c1-3-55(2)52-24-14-13-22-50(52)51-23-15-25-53(54(51)55)58(47-20-11-6-12-21-47)49-32-28-42(29-33-49)56(43-35-39-34-40(37-43)38-44(56)36-39)41-26-30-48(31-27-41)57(45-16-7-4-8-17-45)46-18-9-5-10-19-46/h4-33,39-40,43-44H,3,34-38H2,1-2H3
InChIKeyJTQWSPAFZZIQPK-UHFFFAOYSA-N
MW753.05 g/mol
LogP15.06
Rot. Bonds9

About 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine

9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine (PubChem CID 168810459) has the molecular formula C56H52N2 and a molecular weight of 753.05 g/mol. Its IUPAC name is 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine.

Molecular Properties

Compound Name9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine
PubChem CID168810459
Molecular FormulaC56H52N2
Molecular Weight753.05 g/mol
Exact Mass752.41
IUPAC Name9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine
SMILESCCC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5CC6CC(C5)CC4C6)cc3)c21
InChIInChI=1S/C56H52N2/c1-3-55(2)52-24-14-13-22-50(52)51-23-15-25-53(54(51)55)58(47-20-11-6-12-21-47)49-32-28-42(29-33-49)56(43-35-39-34-40(37-43)38-44(56)36-39)41-26-30-48(31-27-41)57(45-16-7-4-8-17-45)46-18-9-5-10-19-46/h4-33,39-40,43-44H,3,34-38H2,1-2H3
InChIKeyJTQWSPAFZZIQPK-UHFFFAOYSA-N
XLogP15.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.05
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-1'-amine
CID 168810569
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-2-amine
CID 168744605
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567349
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]-2-adamantyl]phenyl]fluoren-2-amine
CID 168744555
5,5-dimethyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]benzo[b][1]benzosilol-4-amine
CID 168810187
N-phenyl-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 156567982
N-phenyl-N-spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-1-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-2-amine
CID 168722546
N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393699
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 176595774
N-(20,20-dimethyl-17-phenyl-4-pentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaenyl)-N-[3-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-1'-amine
CID 155407455
N-[4-(1-adamantyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176595348
5,5,8,8-tetramethyl-N-phenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-6,7-dihydronaphthalen-1-amine
CID 176596011

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine?
The IUPAC name of 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine (CID 168810459) is 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine.
What is the SMILES notation for 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine?
The canonical SMILES for 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine is CCC1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)C5CC6CC(C5)CC4C6)cc3)c21.
What is the InChIKey of 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine?
The InChIKey is JTQWSPAFZZIQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2/c1-3-55(2)52-24-14-13-22-50(52)51-23-15-25-53(54(51)55)58(47-20-11-6-12-21-47)49-32-28-42(29-33-49)56(43-35-39-34-40(37-43)38-44(56)36-39)41-26-30-48(31-27-41)57(45-16-7-4-8-17-45)46-18-9-5-10-19-46/h4-33,39-40,43-44H,3,34-38H2,1-2H3.
What are the key properties of 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine?
9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine has a molecular weight of 753.05 g/mol, XLogP of 15.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]-2-adamantyl]phenyl]fluoren-1-amine is sourced from PubChem (CID 168810459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).