8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

C44H27FN4 — CID 138605623

IUPAC8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc23)cc1
InChIInChI=1S/C44H27FN4/c45-33-25-23-29(24-26-33)41-38-27-37(34-15-7-8-16-35(34)40(38)36-17-9-10-18-39(36)46-41)28-19-21-32(22-20-28)44-48-42(30-11-3-1-4-12-30)47-43(49-44)31-13-5-2-6-14-31/h1-27H
InChIKeySACUUORXHRXPCO-UHFFFAOYSA-N
MW630.73 g/mol
LogP11.20
Rot. Bonds5

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (PubChem CID 138605623) has the molecular formula C44H27FN4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.

Molecular Properties

Compound Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
PubChem CID138605623
Molecular FormulaC44H27FN4
Molecular Weight630.73 g/mol
Exact Mass630.22
IUPAC Name8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
SMILESFc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc23)cc1
InChIInChI=1S/C44H27FN4/c45-33-25-23-29(24-26-33)41-38-27-37(34-15-7-8-16-35(34)40(38)36-17-9-10-18-39(36)46-41)28-19-21-32(22-20-28)44-48-42(30-11-3-1-4-12-30)47-43(49-44)31-13-5-2-6-14-31/h1-27H
InChIKeySACUUORXHRXPCO-UHFFFAOYSA-N
XLogP11.20
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605693
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
6-naphthalen-2-yl-8-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665789
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332316
6-naphthalen-2-yl-8-[4-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666016
6-naphthalen-2-yl-8-[4-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666018
12-phenyl-9-[4-(6-phenylbenzo[k]phenanthridin-8-yl)phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
CID 129176197
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165383408
2-[4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137393008
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
8-[4-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665427

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine (CID 138605623) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine.
What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is Fc1ccc(-c2nc3ccccc3c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc23)cc1.
What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
The InChIKey is SACUUORXHRXPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27FN4/c45-33-25-23-29(24-26-33)41-38-27-37(34-15-7-8-16-35(34)40(38)36-17-9-10-18-39(36)46-41)28-19-21-32(22-20-28)44-48-42(30-11-3-1-4-12-30)47-43(49-44)31-13-5-2-6-14-31/h1-27H.
What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine?
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine has a molecular weight of 630.73 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine is sourced from PubChem (CID 138605623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).