8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

C45H28FN3 — CID 138605693

IUPAC8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2)c2ccccc23)cc1
InChIInChI=1S/C45H28FN3/c46-34-25-23-32(24-26-34)44-39-27-38(35-15-7-8-16-36(35)43(39)37-17-9-10-18-40(37)47-44)29-19-21-33(22-20-29)45-48-41(30-11-3-1-4-12-30)28-42(49-45)31-13-5-2-6-14-31/h1-28H
InChIKeyFTURCHHYMRVKCF-UHFFFAOYSA-N
MW629.74 g/mol
LogP11.81
Rot. Bonds5

About 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (PubChem CID 138605693) has the molecular formula C45H28FN3 and a molecular weight of 629.74 g/mol. Its IUPAC name is 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.

Molecular Properties

Compound Name8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
PubChem CID138605693
Molecular FormulaC45H28FN3
Molecular Weight629.74 g/mol
Exact Mass629.23
IUPAC Name8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2)c2ccccc23)cc1
InChIInChI=1S/C45H28FN3/c46-34-25-23-32(24-26-34)44-39-27-38(35-15-7-8-16-36(35)43(39)37-17-9-10-18-40(37)47-44)29-19-21-33(22-20-29)45-48-41(30-11-3-1-4-12-30)28-42(49-45)31-13-5-2-6-14-31/h1-28H
InChIKeyFTURCHHYMRVKCF-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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Related Compounds

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605623
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055002
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665355
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513536

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The IUPAC name of 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (CID 138605693) is 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.
What is the SMILES notation for 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The canonical SMILES for 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is Fc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2)c2ccccc23)cc1.
What is the InChIKey of 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The InChIKey is FTURCHHYMRVKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28FN3/c46-34-25-23-32(24-26-34)44-39-27-38(35-15-7-8-16-36(35)43(39)37-17-9-10-18-40(37)47-44)29-19-21-33(22-20-29)45-48-41(30-11-3-1-4-12-30)28-42(49-45)31-13-5-2-6-14-31/h1-28H.
What are the key properties of 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
8-[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 8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is sourced from PubChem (CID 138605693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).