2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline

C50H30N4 — CID 134596753

IUPAC2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)ccc-4c35)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H30N4/c1-4-11-31(12-5-1)43-27-22-33-19-20-34-23-28-44(52-49(34)48(33)51-43)38-25-26-41-37-24-21-36(29-42(37)40-18-10-17-39(38)47(40)41)46-30-45(32-13-6-2-7-14-32)53-50(54-46)35-15-8-3-9-16-35/h1-30H
InChIKeyCTZHWXXGBPJFAK-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.71
Rot. Bonds5

About 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline

2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 134596753) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
PubChem CID134596753
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)ccc-4c35)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H30N4/c1-4-11-31(12-5-1)43-27-22-33-19-20-34-23-28-44(52-49(34)48(33)51-43)38-25-26-41-37-24-21-36(29-42(37)40-18-10-17-39(38)47(40)41)46-30-45(32-13-6-2-7-14-32)53-50(54-46)35-15-8-3-9-16-35/h1-30H
InChIKeyCTZHWXXGBPJFAK-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-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167418
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
2-(9-naphthalen-1-ylfluoranthen-3-yl)-9-phenyl-1,10-phenanthroline
CID 134596697
2-fluoranthen-3-yl-9-[4-(6-phenylpyridazin-3-yl)phenyl]-1,10-phenanthroline
CID 134167459
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-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725307
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline (CID 134596753) is 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5c(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)ccc-4c35)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline?
The InChIKey is CTZHWXXGBPJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-4-11-31(12-5-1)43-27-22-33-19-20-34-23-28-44(52-49(34)48(33)51-43)38-25-26-41-37-24-21-36(29-42(37)40-18-10-17-39(38)47(40)41)46-30-45(32-13-6-2-7-14-32)53-50(54-46)35-15-8-3-9-16-35/h1-30H.
What are the key properties of 2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline?
2-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-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-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 134596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).