4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline

C54H36N6 — CID 3106717

IUPAC4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6nc(-c7ccc(N)cc7)nc(-c7ccccc7)c6c5)c5ccccc45)ccc3n2)cc1
InChIInChI=1S/C54H36N6/c55-39-25-19-35(20-26-39)53-57-47-29-23-37(31-45(47)51(59-53)33-11-3-1-4-12-33)49-41-15-7-9-17-43(41)50(44-18-10-8-16-42(44)49)38-24-30-48-46(32-38)52(34-13-5-2-6-14-34)60-54(58-48)36-21-27-40(56)28-22-36/h1-32H,55-56H2
InChIKeyXZUHQYRYCSRZGG-UHFFFAOYSA-N
MW768.92 g/mol
LogP13.05
Rot. Bonds6

About 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline

4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline (PubChem CID 3106717) has the molecular formula C54H36N6 and a molecular weight of 768.92 g/mol. Its IUPAC name is 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline
PubChem CID3106717
Molecular FormulaC54H36N6
Molecular Weight768.92 g/mol
Exact Mass768.30
IUPAC Name4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6nc(-c7ccc(N)cc7)nc(-c7ccccc7)c6c5)c5ccccc45)ccc3n2)cc1
InChIInChI=1S/C54H36N6/c55-39-25-19-35(20-26-39)53-57-47-29-23-37(31-45(47)51(59-53)33-11-3-1-4-12-33)49-41-15-7-9-17-43(41)50(44-18-10-8-16-42(44)49)38-24-30-48-46(32-38)52(34-13-5-2-6-14-34)60-54(58-48)36-21-27-40(56)28-22-36/h1-32H,55-56H2
InChIKeyXZUHQYRYCSRZGG-UHFFFAOYSA-N
XLogP13.05
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 513.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline?
The IUPAC name of 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline (CID 3106717) is 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline.
What is the SMILES notation for 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline?
The canonical SMILES for 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline is Nc1ccc(-c2nc(-c3ccccc3)c3cc(-c4c5ccccc5c(-c5ccc6nc(-c7ccc(N)cc7)nc(-c7ccccc7)c6c5)c5ccccc45)ccc3n2)cc1.
What is the InChIKey of 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline?
The InChIKey is XZUHQYRYCSRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6/c55-39-25-19-35(20-26-39)53-57-47-29-23-37(31-45(47)51(59-53)33-11-3-1-4-12-33)49-41-15-7-9-17-43(41)50(44-18-10-8-16-42(44)49)38-24-30-48-46(32-38)52(34-13-5-2-6-14-34)60-54(58-48)36-21-27-40(56)28-22-36/h1-32H,55-56H2.
What are the key properties of 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline?
4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline has a molecular weight of 768.92 g/mol, XLogP of 13.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[10-[2-(4-aminophenyl)-4-phenylquinazolin-6-yl]anthracen-9-yl]-4-phenylquinazolin-2-yl]aniline is sourced from PubChem (CID 3106717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).