2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline

C43H28N2OS — CID 134446081

IUPAC2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline
SMILESC=Cc1oc2c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc2c1/C=C\C
InChIInChI=1S/C43H28N2OS/c1-3-9-31-33-12-7-11-30(42(33)46-38(31)4-2)26-16-18-27(19-17-26)36-24-22-28-20-21-29-23-25-37(45-41(29)40(28)44-36)35-14-8-13-34-32-10-5-6-15-39(32)47-43(34)35/h3-25H,2H2,1H3/b9-3-
InChIKeyOTVQXXCEFWXTBJ-OQFOIZHKSA-N
MW620.78 g/mol
LogP12.57
Rot. Bonds5

About 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline

2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline (PubChem CID 134446081) has the molecular formula C43H28N2OS and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline
PubChem CID134446081
Molecular FormulaC43H28N2OS
Molecular Weight620.78 g/mol
Exact Mass620.19
IUPAC Name2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline
SMILESC=Cc1oc2c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc2c1/C=C\C
InChIInChI=1S/C43H28N2OS/c1-3-9-31-33-12-7-11-30(42(33)46-38(31)4-2)26-16-18-27(19-17-26)36-24-22-28-20-21-29-23-25-37(45-41(29)40(28)44-36)35-14-8-13-34-32-10-5-6-15-39(32)47-43(34)35/h3-25H,2H2,1H3/b9-3-
InChIKeyOTVQXXCEFWXTBJ-OQFOIZHKSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 512.57
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-Dibenzofuran-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 90049864
2-(3-Dibenzofuran-2-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 90049865
2-[3,5-Di(dibenzofuran-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049931
3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
2-(4-Dibenzofuran-2-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 134410342
2-[4-(8,9-Dihydrodibenzofuran-4-yl)phenyl]-9-(4-fluorophenyl)-1,10-phenanthroline
CID 134446065
2-(5-Dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline
CID 134446072
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
6-Dibenzofuran-4-yl-9-dibenzothiophen-2-yl-2-fluorocarbazole
CID 146368869
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135461
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
CID 155135572
4,11-Bis[2,4-bis(trifluoromethyl)phenyl]-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466885

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline (CID 134446081) is 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline is C=Cc1oc2c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc2c1/C=C\C.
What is the InChIKey of 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline?
The InChIKey is OTVQXXCEFWXTBJ-OQFOIZHKSA-N. The full InChI is InChI=1S/C43H28N2OS/c1-3-9-31-33-12-7-11-30(42(33)46-38(31)4-2)26-16-18-27(19-17-26)36-24-22-28-20-21-29-23-25-37(45-41(29)40(28)44-36)35-14-8-13-34-32-10-5-6-15-39(32)47-43(34)35/h3-25H,2H2,1H3/b9-3-.
What are the key properties of 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline?
2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline has a molecular weight of 620.78 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-9-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134446081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).