3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline

C26H23N — CID 163848688

IUPAC3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline
SMILESCC1=CC=CC(c2ccc(-c3ccc(-c4cccc(N)c4)cc3)cc2)=CC1
InChIInChI=1S/C26H23N/c1-19-4-2-5-20(9-8-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-6-3-7-26(27)18-25/h2-7,9-18H,8,27H2,1H3
InChIKeyOSKUYZOVZRTAHH-UHFFFAOYSA-N
MW349.48 g/mol
LogP6.89
Rot. Bonds3

About 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline

3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline (PubChem CID 163848688) has the molecular formula C26H23N and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline
PubChem CID163848688
Molecular FormulaC26H23N
Molecular Weight349.48 g/mol
Exact Mass349.18
IUPAC Name3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline
SMILESCC1=CC=CC(c2ccc(-c3ccc(-c4cccc(N)c4)cc3)cc2)=CC1
InChIInChI=1S/C26H23N/c1-19-4-2-5-20(9-8-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-6-3-7-26(27)18-25/h2-7,9-18H,8,27H2,1H3
InChIKeyOSKUYZOVZRTAHH-UHFFFAOYSA-N
XLogP6.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 56.89
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-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline?
The IUPAC name of 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline (CID 163848688) is 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline.
What is the SMILES notation for 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline?
The canonical SMILES for 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline is CC1=CC=CC(c2ccc(-c3ccc(-c4cccc(N)c4)cc3)cc2)=CC1.
What is the InChIKey of 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline?
The InChIKey is OSKUYZOVZRTAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N/c1-19-4-2-5-20(9-8-19)21-10-12-22(13-11-21)23-14-16-24(17-15-23)25-6-3-7-26(27)18-25/h2-7,9-18H,8,27H2,1H3.
What are the key properties of 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline?
3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline has a molecular weight of 349.48 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylcyclohepta-1,4,6-trien-1-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 163848688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).