3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C49H31F2N5 — CID 134595982

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C49H31F2N5/c1-28-41-37-15-9-10-16-39(37)52-45(30-17-22-35(50)23-18-30)43(41)29(2)42-38-26-21-34(27-40(38)53-46(44(28)42)31-19-24-36(51)25-20-31)49-55-47(32-11-5-3-6-12-32)54-48(56-49)33-13-7-4-8-14-33/h3-27H,1-2H3
InChIKeyMRHLEZIHBRSDOS-UHFFFAOYSA-N
MW727.82 g/mol
LogP12.50
Rot. Bonds5

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595982) has the molecular formula C49H31F2N5 and a molecular weight of 727.82 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134595982
Molecular FormulaC49H31F2N5
Molecular Weight727.82 g/mol
Exact Mass727.25
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C49H31F2N5/c1-28-41-37-15-9-10-16-39(37)52-45(30-17-22-35(50)23-18-30)43(41)29(2)42-38-26-21-34(27-40(38)53-46(44(28)42)31-19-24-36(51)25-20-31)49-55-47(32-11-5-3-6-12-32)54-48(56-49)33-13-7-4-8-14-33/h3-27H,1-2H3
InChIKeyMRHLEZIHBRSDOS-UHFFFAOYSA-N
XLogP12.50
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595982) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is MRHLEZIHBRSDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F2N5/c1-28-41-37-15-9-10-16-39(37)52-45(30-17-22-35(50)23-18-30)43(41)29(2)42-38-26-21-34(27-40(38)53-46(44(28)42)31-19-24-36(51)25-20-31)49-55-47(32-11-5-3-6-12-32)54-48(56-49)33-13-7-4-8-14-33/h3-27H,1-2H3.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine has a molecular weight of 727.82 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).