2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline

C43H26F2N2S2 — CID 134446129

IUPAC2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline
SMILESCC12C=CC=CC1c1cccc(-c3cc(-c4ccc5c(F)c(F)c6cccnc6c5n4)cc(-c4cccc5c4sc4ccccc45)c3)c1S2
InChIInChI=1S/C43H26F2N2S2/c1-43-19-5-4-15-34(43)31-13-7-11-28(42(31)49-43)25-21-24(27-10-6-12-30-29-9-2-3-16-36(29)48-41(27)30)22-26(23-25)35-18-17-33-38(45)37(44)32-14-8-20-46-39(32)40(33)47-35/h2-23,34H,1H3
InChIKeyVUEHBIBPYOSTMY-UHFFFAOYSA-N
MW672.83 g/mol
LogP12.50
Rot. Bonds3

About 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline

2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 134446129) has the molecular formula C43H26F2N2S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline
PubChem CID134446129
Molecular FormulaC43H26F2N2S2
Molecular Weight672.83 g/mol
Exact Mass672.15
IUPAC Name2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline
SMILESCC12C=CC=CC1c1cccc(-c3cc(-c4ccc5c(F)c(F)c6cccnc6c5n4)cc(-c4cccc5c4sc4ccccc45)c3)c1S2
InChIInChI=1S/C43H26F2N2S2/c1-43-19-5-4-15-34(43)31-13-7-11-28(42(31)49-43)25-21-24(27-10-6-12-30-29-9-2-3-16-36(29)48-41(27)30)22-26(23-25)35-18-17-33-38(45)37(44)32-14-8-20-46-39(32)40(33)47-35/h2-23,34H,1H3
InChIKeyVUEHBIBPYOSTMY-UHFFFAOYSA-N
XLogP12.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 512.50
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

4-(1-benzothiophen-2-yl)-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline
CID 11552186
Bis(phenanthrolinylthienyl)-hexafluorocyclopentene
CID 129856472
2,3-Bis[5-(pyren-1-yl)thiophen-2-yl]-6,7-difluoroquinoxaline
CID 171905070
2-(4-Fluorophenyl)-4-(4-thiophen-3-ylphenyl)-1,5-naphthyridine
CID 176424474
Dichloro(dithiophen-2-yl)stannane;1,10-phenanthroline
CID 3957966
2-(3,4-Dimethyl-5-quinoxalin-2-ylthieno[2,3-b]thiophen-2-yl)quinoxaline
CID 139236163
3,8-Bis(3-methylthiophen-2-yl)-1,10-phenanthroline
CID 53343400
5,6-Dithienyl-1,10-phenanthroline
CID 66704234
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
Dithienobenzoquinoxaline
CID 129856263
8-[4-[4-(1-Benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
CID 11155036
6-Fluoro-8-[4-[4-(5-fluoro-1-benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]quinoline
CID 11317219

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline (CID 134446129) is 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline is CC12C=CC=CC1c1cccc(-c3cc(-c4ccc5c(F)c(F)c6cccnc6c5n4)cc(-c4cccc5c4sc4ccccc45)c3)c1S2.
What is the InChIKey of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is VUEHBIBPYOSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F2N2S2/c1-43-19-5-4-15-34(43)31-13-7-11-28(42(31)49-43)25-21-24(27-10-6-12-30-29-9-2-3-16-36(29)48-41(27)30)22-26(23-25)35-18-17-33-38(45)37(44)32-14-8-20-46-39(32)40(33)47-35/h2-23,34H,1H3.
What are the key properties of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 672.83 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134446129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).