N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline

C47H41N — CID 158686920

IUPACN-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C47H41N/c1-31-17-21-39(22-18-31)48(40-23-19-35(20-24-40)34-9-3-2-4-10-34)41-12-7-11-36(30-41)42-14-8-16-45-46(42)43-13-5-6-15-44(43)47(45)37-26-32-25-33(28-37)29-38(47)27-32/h2-24,30,32-33,37-38H,25-29H2,1H3
InChIKeyIFVYMVIVDHRMBI-UHFFFAOYSA-N
MW619.85 g/mol
LogP12.52
Rot. Bonds5

About N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline

N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline (PubChem CID 158686920) has the molecular formula C47H41N and a molecular weight of 619.85 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
PubChem CID158686920
Molecular FormulaC47H41N
Molecular Weight619.85 g/mol
Exact Mass619.32
IUPAC NameN-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline
SMILESCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C47H41N/c1-31-17-21-39(22-18-31)48(40-23-19-35(20-24-40)34-9-3-2-4-10-34)41-12-7-11-36(30-41)42-14-8-16-45-46(42)43-13-5-6-15-44(43)47(45)37-26-32-25-33(28-37)29-38(47)27-32/h2-24,30,32-33,37-38H,25-29H2,1H3
InChIKeyIFVYMVIVDHRMBI-UHFFFAOYSA-N
XLogP12.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6',13'-dimethyl-N-(3-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-2-amine
CID 167413777
N-[4-(3-deuteriophenyl)phenyl]-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)phenyl]aniline
CID 157230835
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
N,5'-diphenyl-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176594820
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
9,9-dimethyl-N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)fluoren-2-amine
CID 156567598
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393837
3-phenyl-N,N-bis(4-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-3'-ylaniline
CID 156573524
5,5,8,8-tetramethyl-N-phenyl-N-(4-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-6,7-dihydronaphthalen-1-amine
CID 176596011
N-(9,9-dimethylfluoren-2-yl)-6'-phenyl-N-(3-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 170085916
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216650

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline?
The IUPAC name of N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline (CID 158686920) is N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline.
What is the SMILES notation for N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline?
The canonical SMILES for N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline is Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline?
The InChIKey is IFVYMVIVDHRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N/c1-31-17-21-39(22-18-31)48(40-23-19-35(20-24-40)34-9-3-2-4-10-34)41-12-7-11-36(30-41)42-14-8-16-45-46(42)43-13-5-6-15-44(43)47(45)37-26-32-25-33(28-37)29-38(47)27-32/h2-24,30,32-33,37-38H,25-29H2,1H3.
What are the key properties of N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline?
N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline has a molecular weight of 619.85 g/mol, XLogP of 12.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline is sourced from PubChem (CID 158686920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).