3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine

C50H32F2N4 — CID 134595960

IUPAC3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H32F2N4/c1-29-44-38-15-9-10-16-40(38)53-48(33-17-22-36(51)23-18-33)46(44)30(2)45-39-26-21-35(27-43(39)54-49(47(29)45)34-19-24-37(52)25-20-34)50-55-41(31-11-5-3-6-12-31)28-42(56-50)32-13-7-4-8-14-32/h3-28H,1-2H3
InChIKeyXYHITQXSIFJOEU-UHFFFAOYSA-N
MW726.83 g/mol
LogP13.11
Rot. Bonds5

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

3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (PubChem CID 134595960) has the molecular formula C50H32F2N4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.

Molecular Properties

Compound Name3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
PubChem CID134595960
Molecular FormulaC50H32F2N4
Molecular Weight726.83 g/mol
Exact Mass726.26
IUPAC Name3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
SMILESCc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12
InChIInChI=1S/C50H32F2N4/c1-29-44-38-15-9-10-16-40(38)53-48(33-17-22-36(51)23-18-33)46(44)30(2)45-39-26-21-35(27-43(39)54-49(47(29)45)34-19-24-37(52)25-20-34)50-55-41(31-11-5-3-6-12-31)28-42(56-50)32-13-7-4-8-14-32/h3-28H,1-2H3
InChIKeyXYHITQXSIFJOEU-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-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine (CID 134595960) is 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine.
What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is Cc1c2c(-c3ccc(F)cc3)nc3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3c2c(C)c2c(-c3ccc(F)cc3)nc3ccccc3c12.
What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
The InChIKey is XYHITQXSIFJOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F2N4/c1-29-44-38-15-9-10-16-40(38)53-48(33-17-22-36(51)23-18-33)46(44)30(2)45-39-26-21-35(27-43(39)54-49(47(29)45)34-19-24-37(52)25-20-34)50-55-41(31-11-5-3-6-12-31)28-42(56-50)32-13-7-4-8-14-32/h3-28H,1-2H3.
What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine?
3-(4,6-diphenylpyrimidin-2-yl)-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-(4,6-diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine is sourced from PubChem (CID 134595960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).