3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C50H32F2N4 — CID 134595917

IUPAC3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H32F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-28H,1-2H3
InChIKeyTXNKPBRZZYNKII-UHFFFAOYSA-N
MW726.83 g/mol
LogP13.11
Rot. Bonds5

About 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595917) has the molecular formula C50H32F2N4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134595917
Molecular FormulaC50H32F2N4
Molecular Weight726.83 g/mol
Exact Mass726.26
IUPAC Name3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H32F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-28H,1-2H3
InChIKeyTXNKPBRZZYNKII-UHFFFAOYSA-N
XLogP13.11
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595917) is 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is TXNKPBRZZYNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4/c1-29-45-41-5-3-4-6-43(41)55-49(33-7-12-39(51)13-8-33)47(45)30(2)46-42-16-11-35(28-44(42)56-50(48(29)46)34-9-14-40(52)15-10-34)38-26-36(31-17-21-53-22-18-31)25-37(27-38)32-19-23-54-24-20-32/h3-28H,1-2H3.
What are the key properties of 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 726.83 g/mol, XLogP of 13.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dipyridin-4-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).