3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine

C46H28N2S — CID 58410089

IUPAC3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cnc4c3c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-9-29(10-4-1)33-19-22-36-37-23-20-34(30-11-5-2-6-12-30)27-41(37)46-45(40(36)26-33)47-28-42(48-46)32-17-15-31(16-18-32)35-21-24-44-39(25-35)38-13-7-8-14-43(38)49-44/h1-28H
InChIKeyCJFDYFSRKDFDAB-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine

3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 58410089) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
PubChem CID58410089
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cnc4c3c2)cc1
InChIInChI=1S/C46H28N2S/c1-3-9-29(10-4-1)33-19-22-36-37-23-20-34(30-11-5-2-6-12-30)27-41(37)46-45(40(36)26-33)47-28-42(48-46)32-17-15-31(16-18-32)35-21-24-44-39(25-35)38-13-7-8-14-43(38)49-44/h1-28H
InChIKeyCJFDYFSRKDFDAB-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
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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Related Compounds

3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063289
3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
CID 58410390
3-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425351
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410163
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine (CID 58410089) is 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)cnc4c3c2)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The InChIKey is CJFDYFSRKDFDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-9-29(10-4-1)33-19-22-36-37-23-20-34(30-11-5-2-6-12-30)27-41(37)46-45(40(36)26-33)47-28-42(48-46)32-17-15-31(16-18-32)35-21-24-44-39(25-35)38-13-7-8-14-43(38)49-44/h1-28H.
What are the key properties of 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).