3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

C47H28F2N6 — CID 137484539

IUPAC3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESCc1c(-c2ccccc2)nc(-c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2F)nc1-c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1F
InChIInChI=1S/C47H28F2N6/c1-27-41(28-7-3-2-4-8-28)54-47(38-18-16-32(24-40(38)49)36-22-34-14-12-30-10-6-20-51-44(30)46(34)53-26-36)55-42(27)37-17-15-31(23-39(37)48)35-21-33-13-11-29-9-5-19-50-43(29)45(33)52-25-35/h2-26H,1H3
InChIKeyHYYMCURCLFTMKH-UHFFFAOYSA-N
MW714.78 g/mol
LogP11.59
Rot. Bonds5

About 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484539) has the molecular formula C47H28F2N6 and a molecular weight of 714.78 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
PubChem CID137484539
Molecular FormulaC47H28F2N6
Molecular Weight714.78 g/mol
Exact Mass714.23
IUPAC Name3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESCc1c(-c2ccccc2)nc(-c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2F)nc1-c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1F
InChIInChI=1S/C47H28F2N6/c1-27-41(28-7-3-2-4-8-28)54-47(38-18-16-32(24-40(38)49)36-22-34-14-12-30-10-6-20-51-44(30)46(34)53-26-36)55-42(27)37-17-15-31(23-39(37)48)35-21-33-13-11-29-9-5-19-50-43(29)45(33)52-25-35/h2-26H,1H3
InChIKeyHYYMCURCLFTMKH-UHFFFAOYSA-N
XLogP11.59
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 137484539) is 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is Cc1c(-c2ccccc2)nc(-c2ccc(-c3cnc4c(ccc5cccnc54)c3)cc2F)nc1-c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1F.
What is the InChIKey of 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is HYYMCURCLFTMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F2N6/c1-27-41(28-7-3-2-4-8-28)54-47(38-18-16-32(24-40(38)49)36-22-34-14-12-30-10-6-20-51-44(30)46(34)53-26-36)55-42(27)37-17-15-31(23-39(37)48)35-21-33-13-11-29-9-5-19-50-43(29)45(33)52-25-35/h2-26H,1H3.
What are the key properties of 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 714.78 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).