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

C54H34N4 — CID 156545444

IUPAC2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C54H34N4/c1-4-14-35(15-5-1)46-32-30-40-28-29-41-31-33-47(56-53(41)52(40)55-46)38-24-26-39(27-25-38)50-42-20-10-12-22-44(42)51(45-23-13-11-21-43(45)50)54-57-48(36-16-6-2-7-17-36)34-49(58-54)37-18-8-3-9-19-37/h1-34H
InChIKeyAXNOQUDERAOOIY-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.88
Rot. Bonds6

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

2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 156545444) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID156545444
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c4ccccc34)n2)cc1
InChIInChI=1S/C54H34N4/c1-4-14-35(15-5-1)46-32-30-40-28-29-41-31-33-47(56-53(41)52(40)55-46)38-24-26-39(27-25-38)50-42-20-10-12-22-44(42)51(45-23-13-11-21-43(45)50)54-57-48(36-16-6-2-7-17-36)34-49(58-54)37-18-8-3-9-19-37/h1-34H
InChIKeyAXNOQUDERAOOIY-UHFFFAOYSA-N
XLogP13.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
CID 134596726
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[h]quinoline
CID 129265511
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
CID 139364076
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
2-phenyl-9-[10-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
CID 167363762
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725307
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline (CID 156545444) is 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is AXNOQUDERAOOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-4-14-35(15-5-1)46-32-30-40-28-29-41-31-33-47(56-53(41)52(40)55-46)38-24-26-39(27-25-38)50-42-20-10-12-22-44(42)51(45-23-13-11-21-43(45)50)54-57-48(36-16-6-2-7-17-36)34-49(58-54)37-18-8-3-9-19-37/h1-34H.
What are the key properties of 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline?
2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 156545444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).