3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H34N2S — CID 129063162

IUPAC3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3cccc4c3sc3c(-c5cccc6ccccc56)cccc34)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C56H34N2S/c1-2-18-42-36(12-1)13-9-24-44(42)49-25-11-27-51-50-26-10-23-43(55(50)59-56(49)51)37-30-28-35(29-31-37)38-14-7-15-39(32-38)40-16-8-17-41(33-40)52-34-57-53-47-21-5-3-19-45(47)46-20-4-6-22-48(46)54(53)58-52/h1-34H
InChIKeyMZSOJWPGGVQRSQ-UHFFFAOYSA-N
MW766.97 g/mol
LogP15.79
Rot. Bonds5

About 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063162) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID129063162
Molecular FormulaC56H34N2S
Molecular Weight766.97 g/mol
Exact Mass766.24
IUPAC Name3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1cc(-c2ccc(-c3cccc4c3sc3c(-c5cccc6ccccc56)cccc34)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1
InChIInChI=1S/C56H34N2S/c1-2-18-42-36(12-1)13-9-24-44(42)49-25-11-27-51-50-26-10-23-43(55(50)59-56(49)51)37-30-28-35(29-31-37)38-14-7-15-39(32-38)40-16-8-17-41(33-40)52-34-57-53-47-21-5-3-19-45(47)46-20-4-6-22-48(46)54(53)58-52/h1-34H
InChIKeyMZSOJWPGGVQRSQ-UHFFFAOYSA-N
XLogP15.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 515.79
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-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063162) is 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2ccc(-c3cccc4c3sc3c(-c5cccc6ccccc56)cccc34)cc2)cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)c1.
What is the InChIKey of 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is MZSOJWPGGVQRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-2-18-42-36(12-1)13-9-24-44(42)49-25-11-27-51-50-26-10-23-43(55(50)59-56(49)51)37-30-28-35(29-31-37)38-14-7-15-39(32-38)40-16-8-17-41(33-40)52-34-57-53-47-21-5-3-19-45(47)46-20-4-6-22-48(46)54(53)58-52/h1-34H.
What are the key properties of 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 766.97 g/mol, XLogP of 15.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).