4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline

C31H30N2 — CID 123646075

IUPAC4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline
SMILESCCCCCC(C)c1ccccc1-c1ccnc2c1ccc1c(-c3ccccc3)ccnc12
InChIInChI=1S/C31H30N2/c1-3-4-6-11-22(2)24-14-9-10-15-26(24)27-19-21-33-31-29(27)17-16-28-25(18-20-32-30(28)31)23-12-7-5-8-13-23/h5,7-10,12-22H,3-4,6,11H2,1-2H3
InChIKeyZCXFZLDVBIEAPK-UHFFFAOYSA-N
MW430.60 g/mol
LogP8.80
Rot. Bonds7

About 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline

4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline (PubChem CID 123646075) has the molecular formula C31H30N2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline
PubChem CID123646075
Molecular FormulaC31H30N2
Molecular Weight430.60 g/mol
Exact Mass430.24
IUPAC Name4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline
SMILESCCCCCC(C)c1ccccc1-c1ccnc2c1ccc1c(-c3ccccc3)ccnc12
InChIInChI=1S/C31H30N2/c1-3-4-6-11-22(2)24-14-9-10-15-26(24)27-19-21-33-31-29(27)17-16-28-25(18-20-32-30(28)31)23-12-7-5-8-13-23/h5,7-10,12-22H,3-4,6,11H2,1-2H3
InChIKeyZCXFZLDVBIEAPK-UHFFFAOYSA-N
XLogP8.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572
dichloro(diethyl)stannane;4,7-diphenyl-1,10-phenanthroline
CID 4574299
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
CID 102574675
copper(1+);4,7-diphenyl-1,10-phenanthroline;bis(triphenylphosphane)
CID 158177227
4-benzyl-7-phenyl-1,10-phenanthroline
CID 142216618
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-bromo-2-heptan-2-ylbenzene
CID 59216916

Frequently Asked Questions

What is the IUPAC name of 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline?
The IUPAC name of 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline (CID 123646075) is 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline.
What is the SMILES notation for 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline?
The canonical SMILES for 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline is CCCCCC(C)c1ccccc1-c1ccnc2c1ccc1c(-c3ccccc3)ccnc12.
What is the InChIKey of 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline?
The InChIKey is ZCXFZLDVBIEAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2/c1-3-4-6-11-22(2)24-14-9-10-15-26(24)27-19-21-33-31-29(27)17-16-28-25(18-20-32-30(28)31)23-12-7-5-8-13-23/h5,7-10,12-22H,3-4,6,11H2,1-2H3.
What are the key properties of 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline?
4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline has a molecular weight of 430.60 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-heptan-2-ylphenyl)-7-phenyl-1,10-phenanthroline is sourced from PubChem (CID 123646075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).