2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine

C38H28N2 — CID 134171896

IUPAC2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H28N2/c39-35-16-8-9-17-36(35)40-30-24-22-29(23-25-30)38-33-14-6-4-12-31(33)37(32-13-5-7-15-34(32)38)28-20-18-27(19-21-28)26-10-2-1-3-11-26/h1-25,40H,39H2
InChIKeyQPJFSFFOWWYTJG-UHFFFAOYSA-N
MW512.66 g/mol
LogP10.32
Rot. Bonds5

About 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine

2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine (PubChem CID 134171896) has the molecular formula C38H28N2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine
PubChem CID134171896
Molecular FormulaC38H28N2
Molecular Weight512.66 g/mol
Exact Mass512.23
IUPAC Name2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C38H28N2/c39-35-16-8-9-17-36(35)40-30-24-22-29(23-25-30)38-33-14-6-4-12-31(33)37(32-13-5-7-15-34(32)38)28-20-18-27(19-21-28)26-10-2-1-3-11-26/h1-25,40H,39H2
InChIKeyQPJFSFFOWWYTJG-UHFFFAOYSA-N
XLogP10.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 510.32
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 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine (CID 134171896) is 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine is Nc1ccccc1Nc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine?
The InChIKey is QPJFSFFOWWYTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2/c39-35-16-8-9-17-36(35)40-30-24-22-29(23-25-30)38-33-14-6-4-12-31(33)37(32-13-5-7-15-34(32)38)28-20-18-27(19-21-28)26-10-2-1-3-11-26/h1-25,40H,39H2.
What are the key properties of 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine?
2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine has a molecular weight of 512.66 g/mol, XLogP of 10.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 134171896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).