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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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).