4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

C54H34N4 — CID 58322640

IUPAC4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccnc6ccccc56)cc4)nc(-c4ccc(-c5ccnc6ccccc56)cc4)n3)c3ccccc23)cc1
InChIInChI=1S/C54H34N4/c1-2-12-38(13-3-1)52-44-16-4-6-18-46(44)53(47-19-7-5-17-45(47)52)51-34-50(37-26-22-35(23-27-37)40-30-32-55-48-20-10-8-14-42(40)48)57-54(58-51)39-28-24-36(25-29-39)41-31-33-56-49-21-11-9-15-43(41)49/h1-34H
InChIKeyFAKJVFYPFXSMFA-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.88
Rot. Bonds6

About 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline

4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322640) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
PubChem CID58322640
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccnc6ccccc56)cc4)nc(-c4ccc(-c5ccnc6ccccc56)cc4)n3)c3ccccc23)cc1
InChIInChI=1S/C54H34N4/c1-2-12-38(13-3-1)52-44-16-4-6-18-46(44)53(47-19-7-5-17-45(47)52)51-34-50(37-26-22-35(23-27-37)40-30-32-55-48-20-10-8-14-42(40)48)57-54(58-51)39-28-24-36(25-29-39)41-31-33-56-49-21-11-9-15-43(41)49/h1-34H
InChIKeyFAKJVFYPFXSMFA-UHFFFAOYSA-N
XLogP13.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322640) is 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccnc6ccccc56)cc4)nc(-c4ccc(-c5ccnc6ccccc56)cc4)n3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is FAKJVFYPFXSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-2-12-38(13-3-1)52-44-16-4-6-18-46(44)53(47-19-7-5-17-45(47)52)51-34-50(37-26-22-35(23-27-37)40-30-32-55-48-20-10-8-14-42(40)48)57-54(58-51)39-28-24-36(25-29-39)41-31-33-56-49-21-11-9-15-43(41)49/h1-34H.
What are the key properties of 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-4-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).