5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine

C44H27FN4 — CID 134169237

IUPAC5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine
SMILESFc1ccc2cc3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4ccccc4c3nc2c1
InChIInChI=1S/C44H27FN4/c45-36-22-21-33-25-35-26-39(37-19-7-8-20-38(37)41(35)46-40(33)27-36)32-17-9-15-30(23-32)31-16-10-18-34(24-31)44-48-42(28-11-3-1-4-12-28)47-43(49-44)29-13-5-2-6-14-29/h1-27H
InChIKeyCUCVOVMVFMNDLL-UHFFFAOYSA-N
MW630.73 g/mol
LogP11.20
Rot. Bonds5

About 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine

5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine (PubChem CID 134169237) has the molecular formula C44H27FN4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine.

Molecular Properties

Compound Name5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine
PubChem CID134169237
Molecular FormulaC44H27FN4
Molecular Weight630.73 g/mol
Exact Mass630.22
IUPAC Name5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine
SMILESFc1ccc2cc3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4ccccc4c3nc2c1
InChIInChI=1S/C44H27FN4/c45-36-22-21-33-25-35-26-39(37-19-7-8-20-38(37)41(35)46-40(33)27-36)32-17-9-15-30(23-32)31-16-10-18-34(24-31)44-48-42(28-11-3-1-4-12-28)47-43(49-44)29-13-5-2-6-14-29/h1-27H
InChIKeyCUCVOVMVFMNDLL-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_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 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine?
The IUPAC name of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine (CID 134169237) is 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine.
What is the SMILES notation for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine?
The canonical SMILES for 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine is Fc1ccc2cc3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c4ccccc4c3nc2c1.
What is the InChIKey of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine?
The InChIKey is CUCVOVMVFMNDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27FN4/c45-36-22-21-33-25-35-26-39(37-19-7-8-20-38(37)41(35)46-40(33)27-36)32-17-9-15-30(23-32)31-16-10-18-34(24-31)44-48-42(28-11-3-1-4-12-28)47-43(49-44)29-13-5-2-6-14-29/h1-27H.
What are the key properties of 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine?
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine 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 5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10-fluorobenzo[c]acridine is sourced from PubChem (CID 134169237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).