9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline

C50H32N4 — CID 164810906

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6c(ccc7ccc(-c8ccccc8)nc76)c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N4/c1-5-13-34(14-6-1)43-29-26-38-25-28-41-42-31-40(27-30-44(42)52-48(47(41)49(38)51-43)37-17-9-3-10-18-37)33-21-23-36(24-22-33)46-32-45(35-15-7-2-8-16-35)53-50(54-46)39-19-11-4-12-20-39/h1-32H
InChIKeyPDDGXRVHYFUOBX-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.73
Rot. Bonds6

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline (PubChem CID 164810906) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
PubChem CID164810906
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6c(ccc7ccc(-c8ccccc8)nc76)c5c4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N4/c1-5-13-34(14-6-1)43-29-26-38-25-28-41-42-31-40(27-30-44(42)52-48(47(41)49(38)51-43)37-17-9-3-10-18-37)33-21-23-36(24-22-33)46-32-45(35-15-7-2-8-16-35)53-50(54-46)39-19-11-4-12-20-39/h1-32H
InChIKeyPDDGXRVHYFUOBX-UHFFFAOYSA-N
XLogP12.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.73
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

5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 164811038
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 165024798
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline
CID 164810924
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
5-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine;3-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 157082509
9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2,5-diphenylbenzo[c][2,7]phenanthroline
CID 164810863
2-(2,4-diphenylquinazolin-6-yl)-9-(3-phenylphenyl)-1,10-phenanthroline
CID 176785083
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725307
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(4-phenylphenyl)phenanthridine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-10-(4-phenylphenyl)phenanthridine;2-phenyl-9-(6-phenyl-10-pyridin-4-ylphenanthridin-2-yl)-1,10-phenanthroline
CID 161059939
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline (CID 164810906) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline is c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6c(ccc7ccc(-c8ccccc8)nc76)c5c4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline?
The InChIKey is PDDGXRVHYFUOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-5-13-34(14-6-1)43-29-26-38-25-28-41-42-31-40(27-30-44(42)52-48(47(41)49(38)51-43)37-17-9-3-10-18-37)33-21-23-36(24-22-33)46-32-45(35-15-7-2-8-16-35)53-50(54-46)39-19-11-4-12-20-39/h1-32H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline?
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline is sourced from PubChem (CID 164810906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).