3-[4-(1-adamantyl)phenyl]-4-phenylaniline

C28H29N — CID 175848459

IUPAC3-[4-(1-adamantyl)phenyl]-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H29N/c29-25-10-11-26(22-4-2-1-3-5-22)27(15-25)23-6-8-24(9-7-23)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-11,15,19-21H,12-14,16-18,29H2
InChIKeyCDIAUPCDQVCNHM-UHFFFAOYSA-N
MW379.55 g/mol
LogP7.07
Rot. Bonds3

About 3-[4-(1-adamantyl)phenyl]-4-phenylaniline

3-[4-(1-adamantyl)phenyl]-4-phenylaniline (PubChem CID 175848459) has the molecular formula C28H29N and a molecular weight of 379.55 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)phenyl]-4-phenylaniline.

Molecular Properties

Compound Name3-[4-(1-adamantyl)phenyl]-4-phenylaniline
PubChem CID175848459
Molecular FormulaC28H29N
Molecular Weight379.55 g/mol
Exact Mass379.23
IUPAC Name3-[4-(1-adamantyl)phenyl]-4-phenylaniline
SMILESNc1ccc(-c2ccccc2)c(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C28H29N/c29-25-10-11-26(22-4-2-1-3-5-22)27(15-25)23-6-8-24(9-7-23)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-11,15,19-21H,12-14,16-18,29H2
InChIKeyCDIAUPCDQVCNHM-UHFFFAOYSA-N
XLogP7.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070
4-[5-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzonitrile
CID 168808497
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(3,4-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 130203842
3-(4-bromophenyl)-4-phenylaniline
CID 142474025
1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
4-[4-(4-aminophenyl)phenyl]-3-(3-phenylphenyl)aniline
CID 150238905
2-[5-(1-adamantyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 168808572
2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 164768061
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
4-N-[4-(1-adamantyl)phenyl]benzene-1,4-diamine
CID 4764062

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)phenyl]-4-phenylaniline?
The IUPAC name of 3-[4-(1-adamantyl)phenyl]-4-phenylaniline (CID 175848459) is 3-[4-(1-adamantyl)phenyl]-4-phenylaniline.
What is the SMILES notation for 3-[4-(1-adamantyl)phenyl]-4-phenylaniline?
The canonical SMILES for 3-[4-(1-adamantyl)phenyl]-4-phenylaniline is Nc1ccc(-c2ccccc2)c(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 3-[4-(1-adamantyl)phenyl]-4-phenylaniline?
The InChIKey is CDIAUPCDQVCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N/c29-25-10-11-26(22-4-2-1-3-5-22)27(15-25)23-6-8-24(9-7-23)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-11,15,19-21H,12-14,16-18,29H2.
What are the key properties of 3-[4-(1-adamantyl)phenyl]-4-phenylaniline?
3-[4-(1-adamantyl)phenyl]-4-phenylaniline has a molecular weight of 379.55 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 175848459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).