3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine

C43H28N2S — CID 58410104

IUPAC3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C43H28N2S/c1-43(2)36-22-25(27-15-9-16-35-32-12-7-8-17-39(32)46-42(27)35)18-20-30(36)31-21-19-26(23-37(31)43)38-24-44-40-33-13-5-3-10-28(33)29-11-4-6-14-34(29)41(40)45-38/h3-24H,1-2H3
InChIKeyFUKIMSUJSZYXQI-UHFFFAOYSA-N
MW604.78 g/mol
LogP11.94
Rot. Bonds2

About 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine

3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410104) has the molecular formula C43H28N2S and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410104
Molecular FormulaC43H28N2S
Molecular Weight604.78 g/mol
Exact Mass604.20
IUPAC Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C43H28N2S/c1-43(2)36-22-25(27-15-9-16-35-32-12-7-8-17-39(32)46-42(27)35)18-20-30(36)31-21-19-26(23-37(31)43)38-24-44-40-33-13-5-3-10-28(33)29-11-4-6-14-34(29)41(40)45-38/h3-24H,1-2H3
InChIKeyFUKIMSUJSZYXQI-UHFFFAOYSA-N
XLogP11.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine (CID 58410104) is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cnc4c5ccccc5c5ccccc5c4n3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is FUKIMSUJSZYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S/c1-43(2)36-22-25(27-15-9-16-35-32-12-7-8-17-39(32)46-42(27)35)18-20-30(36)31-21-19-26(23-37(31)43)38-24-44-40-33-13-5-3-10-28(33)29-11-4-6-14-34(29)41(40)45-38/h3-24H,1-2H3.
What are the key properties of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine?
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 604.78 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).