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

C44H26N4 — CID 130264966

IUPAC2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-2-8-27(9-3-1)39-26-40(34-22-23-37-33-12-5-4-11-32(33)35-13-6-14-36(34)41(35)37)48-44(47-39)31-19-15-28(16-20-31)38-24-21-30-18-17-29-10-7-25-45-42(29)43(30)46-38/h1-26H
InChIKeyKMCFSCLSUPCIDQ-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.04
Rot. Bonds4

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

2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 130264966) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID130264966
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)n2)cc1
InChIInChI=1S/C44H26N4/c1-2-8-27(9-3-1)39-26-40(34-22-23-37-33-12-5-4-11-32(33)35-13-6-14-36(34)41(35)37)48-44(47-39)31-19-15-28(16-20-31)38-24-21-30-18-17-29-10-7-25-45-42(29)43(30)46-38/h1-26H
InChIKeyKMCFSCLSUPCIDQ-UHFFFAOYSA-N
XLogP11.04
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.04
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-[8-(2,6-diphenylpyrimidin-4-yl)fluoranthen-3-yl]-9-phenyl-1,10-phenanthroline
CID 134596753
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379
8-[4-[4-(4-fluoranthen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 130263319
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 158522019
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline (CID 130264966) is 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is KMCFSCLSUPCIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-8-27(9-3-1)39-26-40(34-22-23-37-33-12-5-4-11-32(33)35-13-6-14-36(34)41(35)37)48-44(47-39)31-19-15-28(16-20-31)38-24-21-30-18-17-29-10-7-25-45-42(29)43(30)46-38/h1-26H.
What are the key properties of 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 610.72 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 130264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).