2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline

C42H24N2OS — CID 90050254

IUPAC2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc12
InChIInChI=1S/C42H24N2OS/c1-3-13-37-30(7-1)32-10-5-9-29(41(32)45-37)25-15-17-26(18-16-25)35-23-21-27-19-20-28-22-24-36(44-40(28)39(27)43-35)34-12-6-11-33-31-8-2-4-14-38(31)46-42(33)34/h1-24H
InChIKeyDJAKHHZYQRZSRF-UHFFFAOYSA-N
MW604.73 g/mol
LogP12.05
Rot. Bonds3

About 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline

2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline (PubChem CID 90050254) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
PubChem CID90050254
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc12
InChIInChI=1S/C42H24N2OS/c1-3-13-37-30(7-1)32-10-5-9-29(41(32)45-37)25-15-17-26(18-16-25)35-23-21-27-19-20-28-22-24-36(44-40(28)39(27)43-35)34-12-6-11-33-31-8-2-4-14-38(31)46-42(33)34/h1-24H
InChIKeyDJAKHHZYQRZSRF-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 512.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline (CID 90050254) is 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline is c1ccc2c(c1)oc1c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc8c7sc7ccccc78)nc6c5n4)cc3)cccc12.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
The InChIKey is DJAKHHZYQRZSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-3-13-37-30(7-1)32-10-5-9-29(41(32)45-37)25-15-17-26(18-16-25)35-23-21-27-19-20-28-22-24-36(44-40(28)39(27)43-35)34-12-6-11-33-31-8-2-4-14-38(31)46-42(33)34/h1-24H.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline?
2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline is sourced from PubChem (CID 90050254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).