10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

C116H72N6S3 — CID 160852164

About 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 160852164) has the molecular formula C116H72N6S3 and a molecular weight of 1646.09 g/mol. Its IUPAC name is 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 160852164
• Molecular Formula: C116H72N6S3
• Molecular Weight: 1646.09 g/mol
• Exact Mass: 1644.50
• IUPAC Name: 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: Cc1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c(C)cc1-c1ccc2sc3ccccc3c2c1.c1cc(-c2cccc(-c3ccc4c(c3)c3ccccc3c3nccnc43)c2)cc(-c2ccc3sc4ccccc4c3c2)c1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2ccccc2c2nccnc32)c(-c2ccc3sc4ccccc4c3c2)c1
• InChI: InChI=1S/2C40H24N2S.C36H24N2S/c1-3-11-29(30-12-4-2-10-28(30)26-18-20-38-36(24-26)32-14-7-8-16-37(32)43-38)27(9-1)25-17-19-34-35(23-25)31-13-5-6-15-33(31)39-40(34)42-22-21-41-39;1-2-13-33-31(11-1)35-23-29(15-17-34(35)40-39(33)41-19-20-42-40)27-9-5-7-25(21-27)26-8-6-10-28(22-26)30-16-18-38-36(24-30)32-12-3-4-14-37(32)43-38;1-21-18-30(24-12-14-34-32(20-24)26-8-5-6-10-33(26)39-34)22(2)17-29(21)23-11-13-28-31(19-23)25-7-3-4-9-27(25)35-36(28)38-16-15-37-35/h2*1-24H;3-20H,1-2H3
• InChIKey: SJJZUACAUSPXNL-UHFFFAOYSA-N
• XLogP: 32.87
• TPSA: 77.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1646.09
LogP ≤ 5	32.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 160852164) is 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is Cc1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c(C)cc1-c1ccc2sc3ccccc3c2c1.c1cc(-c2cccc(-c3ccc4c(c3)c3ccccc3c3nccnc43)c2)cc(-c2ccc3sc4ccccc4c3c2)c1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2ccccc2c2nccnc32)c(-c2ccc3sc4ccccc4c3c2)c1.

What is the InChIKey of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is SJJZUACAUSPXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H24N2S.C36H24N2S/c1-3-11-29(30-12-4-2-10-28(30)26-18-20-38-36(24-26)32-14-7-8-16-37(32)43-38)27(9-1)25-17-19-34-35(23-25)31-13-5-6-15-33(31)39-40(34)42-22-21-41-39;1-2-13-33-31(11-1)35-23-29(15-17-34(35)40-39(33)41-19-20-42-40)27-9-5-7-25(21-27)26-8-6-10-28(22-26)30-16-18-38-36(24-30)32-12-3-4-14-37(32)43-38;1-21-18-30(24-12-14-34-32(20-24)26-8-5-6-10-33(26)39-34)22(2)17-29(21)23-11-13-28-31(19-23)25-7-3-4-9-27(25)35-36(28)38-16-15-37-35/h2*1-24H;3-20H,1-2H3.

What are the key properties of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?

10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1646.09 g/mol, XLogP of 32.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 160852164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).