4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline

C41H36N2 — CID 155714714

IUPAC4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline
SMILESCCCNc1ccccc1.Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H23N.C9H13N/c33-26-20-18-25(19-21-26)32-29-12-6-4-10-27(29)31(28-11-5-7-13-30(28)32)24-16-14-23(15-17-24)22-8-2-1-3-9-22;1-2-8-10-9-6-4-3-5-7-9/h1-21H,33H2;3-7,10H,2,8H2,1H3
InChIKeyHFDZKTIPEPOXPL-UHFFFAOYSA-N
MW556.75 g/mol
LogP11.08
Rot. Bonds6

About 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline

4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline (PubChem CID 155714714) has the molecular formula C41H36N2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline.

Molecular Properties

Compound Name4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline
PubChem CID155714714
Molecular FormulaC41H36N2
Molecular Weight556.75 g/mol
Exact Mass556.29
IUPAC Name4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline
SMILESCCCNc1ccccc1.Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C32H23N.C9H13N/c33-26-20-18-25(19-21-26)32-29-12-6-4-10-27(29)31(28-11-5-7-13-30(28)32)24-16-14-23(15-17-24)22-8-2-1-3-9-22;1-2-8-10-9-6-4-3-5-7-9/h1-21H,33H2;3-7,10H,2,8H2,1H3
InChIKeyHFDZKTIPEPOXPL-UHFFFAOYSA-N
XLogP11.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline?
The IUPAC name of 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline (CID 155714714) is 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline.
What is the SMILES notation for 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline?
The canonical SMILES for 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline is CCCNc1ccccc1.Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline?
The InChIKey is HFDZKTIPEPOXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N.C9H13N/c33-26-20-18-25(19-21-26)32-29-12-6-4-10-27(29)31(28-11-5-7-13-30(28)32)24-16-14-23(15-17-24)22-8-2-1-3-9-22;1-2-8-10-9-6-4-3-5-7-9/h1-21H,33H2;3-7,10H,2,8H2,1H3.
What are the key properties of 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline?
4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline has a molecular weight of 556.75 g/mol, XLogP of 11.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-phenylphenyl)anthracen-9-yl]aniline;N-propylaniline is sourced from PubChem (CID 155714714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).