2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline

C46H30N4 — CID 138725307

IUPAC2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H30N4/c1-4-11-32(12-5-1)40-27-25-35-23-24-36-26-28-41(48-45(36)44(35)47-40)39-18-10-17-38(29-39)31-19-21-34(22-20-31)43-30-42(33-13-6-2-7-14-33)49-46(50-43)37-15-8-3-9-16-37/h1-30H
InChIKeyLNPDMKMXIREYPH-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds6

About 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline

2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 138725307) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID138725307
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H30N4/c1-4-11-32(12-5-1)40-27-25-35-23-24-36-26-28-41(48-45(36)44(35)47-40)39-18-10-17-38(29-39)31-19-21-34(22-20-31)43-30-42(33-13-6-2-7-14-33)49-46(50-43)37-15-8-3-9-16-37/h1-30H
InChIKeyLNPDMKMXIREYPH-UHFFFAOYSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
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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Related Compounds

2-[3-[6-(2,6-diphenylpyrimidin-4-yl)naphthalen-2-yl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[3-[6-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 159863187
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
CID 134167414
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-[4-[7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121258095
4-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163795060
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline (CID 138725307) is 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is LNPDMKMXIREYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-11-32(12-5-1)40-27-25-35-23-24-36-26-28-41(48-45(36)44(35)47-40)39-18-10-17-38(29-39)31-19-21-34(22-20-31)43-30-42(33-13-6-2-7-14-33)49-46(50-43)37-15-8-3-9-16-37/h1-30H.
What are the key properties of 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 138725307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).