3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

C45H28FN3 — CID 138605630

IUPAC3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C45H28FN3/c46-36-23-19-33(20-24-36)44-39-26-21-30-9-7-8-14-37(30)43(39)38-25-22-35(27-42(38)47-44)29-15-17-34(18-16-29)45-48-40(31-10-3-1-4-11-31)28-41(49-45)32-12-5-2-6-13-32/h1-28H
InChIKeyRBZPSQHHLLLYIO-UHFFFAOYSA-N
MW629.74 g/mol
LogP11.81
Rot. Bonds5

About 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (PubChem CID 138605630) has the molecular formula C45H28FN3 and a molecular weight of 629.74 g/mol. Its IUPAC name is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.

Molecular Properties

Compound Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
PubChem CID138605630
Molecular FormulaC45H28FN3
Molecular Weight629.74 g/mol
Exact Mass629.23
IUPAC Name3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C45H28FN3/c46-36-23-19-33(20-24-36)44-39-26-21-30-9-7-8-14-37(30)43(39)38-25-22-35(27-42(38)47-44)29-15-17-34(18-16-29)45-48-40(31-10-3-1-4-11-31)28-41(49-45)32-12-5-2-6-13-32/h1-28H
InChIKeyRBZPSQHHLLLYIO-UHFFFAOYSA-N
XLogP11.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The IUPAC name of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (CID 138605630) is 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.
What is the SMILES notation for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The canonical SMILES for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is Fc1ccc(-c2nc3cc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)ccc3c3c2ccc2ccccc23)cc1.
What is the InChIKey of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The InChIKey is RBZPSQHHLLLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28FN3/c46-36-23-19-33(20-24-36)44-39-26-21-30-9-7-8-14-37(30)43(39)38-25-22-35(27-42(38)47-44)29-15-17-34(18-16-29)45-48-40(31-10-3-1-4-11-31)28-41(49-45)32-12-5-2-6-13-32/h1-28H.
What are the key properties of 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine has a molecular weight of 629.74 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is sourced from PubChem (CID 138605630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).