4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline

C48H32N2 — CID 87258895

IUPAC4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline
SMILESNc1ccc(-c2ccc(N)cc2-c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C48H32N2/c49-31-19-23-41(45(27-31)29-17-21-43-37-13-3-1-9-33(37)35-11-5-7-15-39(35)47(43)25-29)42-24-20-32(50)28-46(42)30-18-22-44-38-14-4-2-10-34(38)36-12-6-8-16-40(36)48(44)26-30/h1-28H,49-50H2
InChIKeyFNKRFMOSRQVYFF-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.77
Rot. Bonds3

About 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline

4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline (PubChem CID 87258895) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline.

Molecular Properties

Compound Name4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline
PubChem CID87258895
Molecular FormulaC48H32N2
Molecular Weight636.80 g/mol
Exact Mass636.26
IUPAC Name4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline
SMILESNc1ccc(-c2ccc(N)cc2-c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C48H32N2/c49-31-19-23-41(45(27-31)29-17-21-43-37-13-3-1-9-33(37)35-11-5-7-15-39(35)47(43)25-29)42-24-20-32(50)28-46(42)30-18-22-44-38-14-4-2-10-34(38)36-12-6-8-16-40(36)48(44)26-30/h1-28H,49-50H2
InChIKeyFNKRFMOSRQVYFF-UHFFFAOYSA-N
XLogP12.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline?
The IUPAC name of 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline (CID 87258895) is 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline.
What is the SMILES notation for 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline?
The canonical SMILES for 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline is Nc1ccc(-c2ccc(N)cc2-c2ccc3c4ccccc4c4ccccc4c3c2)c(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline?
The InChIKey is FNKRFMOSRQVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c49-31-19-23-41(45(27-31)29-17-21-43-37-13-3-1-9-33(37)35-11-5-7-15-39(35)47(43)25-29)42-24-20-32(50)28-46(42)30-18-22-44-38-14-4-2-10-34(38)36-12-6-8-16-40(36)48(44)26-30/h1-28H,49-50H2.
What are the key properties of 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline?
4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline has a molecular weight of 636.80 g/mol, XLogP of 12.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-triphenylen-2-ylphenyl)-3-triphenylen-2-ylaniline is sourced from PubChem (CID 87258895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).