2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C95H67F3N10 — CID 158369391

IUPAC2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C45H31F3N6.C26H20N2.C24H16N2/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h2-29H,1H3;3-16H,1-2H3;1-16H
InChIKeyGUKVBSSUSFOJBU-UHFFFAOYSA-N
MW1405.64 g/mol
LogP23.78
Rot. Bonds12

About 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158369391) has the molecular formula C95H67F3N10 and a molecular weight of 1405.64 g/mol. Its IUPAC name is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID158369391
Molecular FormulaC95H67F3N10
Molecular Weight1405.64 g/mol
Exact Mass1404.55
IUPAC Name2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C45H31F3N6.C26H20N2.C24H16N2/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h2-29H,1H3;3-16H,1-2H3;1-16H
InChIKeyGUKVBSSUSFOJBU-UHFFFAOYSA-N
XLogP23.78
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.64
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 158369391) is 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)C(F)(F)F.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GUKVBSSUSFOJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31F3N6.C26H20N2.C24H16N2/c1-44(45(46,47)48,36-26-22-34(23-27-36)42-51-38(30-14-6-2-7-15-30)49-39(52-42)31-16-8-3-9-17-31)37-28-24-35(25-29-37)43-53-40(32-18-10-4-11-19-32)50-41(54-43)33-20-12-5-13-21-33;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h2-29H,1H3;3-16H,1-2H3;1-16H.
What are the key properties of 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1405.64 g/mol, XLogP of 23.78, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158369391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).