2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline

C39H22F6N4 — CID 88860676

IUPAC2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1)(c1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)F
InChIInChI=1S/C39H22F6N4/c40-38(41,42)37(39(43,44)45,29-16-12-23(13-17-29)31-18-14-26-10-8-24-5-2-20-46-33(24)35(26)48-31)30-7-1-4-28(22-30)32-19-15-27-11-9-25-6-3-21-47-34(25)36(27)49-32/h1-22H
InChIKeyPUGPQLNWGHPXRD-UHFFFAOYSA-N
MW660.62 g/mol
LogP10.62
Rot. Bonds4

About 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline

2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 88860676) has the molecular formula C39H22F6N4 and a molecular weight of 660.62 g/mol. Its IUPAC name is 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline
PubChem CID88860676
Molecular FormulaC39H22F6N4
Molecular Weight660.62 g/mol
Exact Mass660.17
IUPAC Name2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline
SMILESFC(F)(F)C(c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1)(c1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)F
InChIInChI=1S/C39H22F6N4/c40-38(41,42)37(39(43,44)45,29-16-12-23(13-17-29)31-18-14-26-10-8-24-5-2-20-46-33(24)35(26)48-31)30-7-1-4-28(22-30)32-19-15-27-11-9-25-6-3-21-47-34(25)36(27)49-32/h1-22H
InChIKeyPUGPQLNWGHPXRD-UHFFFAOYSA-N
XLogP10.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 510.62
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline (CID 88860676) is 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline is FC(F)(F)C(c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1)(c1cccc(-c2ccc3ccc4cccnc4c3n2)c1)C(F)(F)F.
What is the InChIKey of 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is PUGPQLNWGHPXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F6N4/c40-38(41,42)37(39(43,44)45,29-16-12-23(13-17-29)31-18-14-26-10-8-24-5-2-20-46-33(24)35(26)48-31)30-7-1-4-28(22-30)32-19-15-27-11-9-25-6-3-21-47-34(25)36(27)49-32/h1-22H.
What are the key properties of 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline?
2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 660.62 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1,1,3,3,3-hexafluoro-2-[4-(1,10-phenanthrolin-2-yl)phenyl]propan-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 88860676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).