4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline

C30H16F12N2 — CID 132595321

IUPAC4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C)nc3c2n1
InChIInChI=1S/C30H16F12N2/c1-13-5-23(15-7-17(27(31,32)33)11-18(8-15)28(34,35)36)21-3-4-22-24(6-14(2)44-26(22)25(21)43-13)16-9-19(29(37,38)39)12-20(10-16)30(40,41)42/h3-12H,1-2H3
InChIKeyQZMHZYOXUMKALC-UHFFFAOYSA-N
MW632.45 g/mol
LogP10.81
Rot. Bonds2

About 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline

4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline (PubChem CID 132595321) has the molecular formula C30H16F12N2 and a molecular weight of 632.45 g/mol. Its IUPAC name is 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline
PubChem CID132595321
Molecular FormulaC30H16F12N2
Molecular Weight632.45 g/mol
Exact Mass632.11
IUPAC Name4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C)nc3c2n1
InChIInChI=1S/C30H16F12N2/c1-13-5-23(15-7-17(27(31,32)33)11-18(8-15)28(34,35)36)21-3-4-22-24(6-14(2)44-26(22)25(21)43-13)16-9-19(29(37,38)39)12-20(10-16)30(40,41)42/h3-12H,1-2H3
InChIKeyQZMHZYOXUMKALC-UHFFFAOYSA-N
XLogP10.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.45
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benz(c)acridine
CID 9181
2,9-Dimethyl-1,10-phenanthroline
CID 65237
4,7-Diphenyl-1,10-phenanthroline
CID 72812
Bathocuproine
CID 65149
4,7-Dimethyl-1,10-phenanthroline
CID 72792
4-Methyl-1,10-phenanthroline
CID 93149
7-Methylbenz(c)acridine
CID 76861
2,2'-Biquinoline
CID 8412
1-Methylphenazine
CID 606676
2-(4-Methylphenyl)-3-phenylquinoxaline
CID 2295348
7,10-Dimethylbenz(c)acridine
CID 16936
2-[4-(3-Phenylquinoxalin-2-yl)phenyl]propan-2-amine
CID 9819282

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline (CID 132595321) is 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline is Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(C)nc3c2n1.
What is the InChIKey of 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is QZMHZYOXUMKALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F12N2/c1-13-5-23(15-7-17(27(31,32)33)11-18(8-15)28(34,35)36)21-3-4-22-24(6-14(2)44-26(22)25(21)43-13)16-9-19(29(37,38)39)12-20(10-16)30(40,41)42/h3-12H,1-2H3.
What are the key properties of 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 632.45 g/mol, XLogP of 10.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[3,5-bis(trifluoromethyl)phenyl]-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 132595321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).