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

C50H30N4 — CID 134167418

IUPAC2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)n2)cc1
InChIInChI=1S/C50H30N4/c1-3-10-31(11-4-1)45-30-46(32-12-5-2-6-13-32)54-50(53-45)36-22-18-33(19-23-36)43-28-24-34-20-21-35-25-29-44(52-49(35)48(34)51-43)39-26-27-42-38-15-8-7-14-37(38)40-16-9-17-41(39)47(40)42/h1-30H
InChIKeyXWMDTIGYRQTVJN-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.71
Rot. Bonds5

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

2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline (PubChem CID 134167418) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
PubChem CID134167418
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)n2)cc1
InChIInChI=1S/C50H30N4/c1-3-10-31(11-4-1)45-30-46(32-12-5-2-6-13-32)54-50(53-45)36-22-18-33(19-23-36)43-28-24-34-20-21-35-25-29-44(52-49(35)48(34)51-43)39-26-27-42-38-15-8-7-14-37(38)40-16-9-17-41(39)47(40)42/h1-30H
InChIKeyXWMDTIGYRQTVJN-UHFFFAOYSA-N
XLogP12.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.71
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-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
CID 134596753
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167395
2-fluoranthen-3-yl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 134167339
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
4-[2-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170003546
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
4-[2-(3-fluoranthen-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 170003223

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline (CID 134167418) is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6ccc(-c7ccc8c9c(cccc79)-c7ccccc7-8)nc6c5n4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
The InChIKey is XWMDTIGYRQTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-3-10-31(11-4-1)45-30-46(32-12-5-2-6-13-32)54-50(53-45)36-22-18-33(19-23-36)43-28-24-34-20-21-35-25-29-44(52-49(35)48(34)51-43)39-26-27-42-38-15-8-7-14-37(38)40-16-9-17-41(39)47(40)42/h1-30H.
What are the key properties of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline?
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline is sourced from PubChem (CID 134167418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).