3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione

C56H30N10O2 — CID 146248689

IUPAC3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
SMILESO=C1C(=O)c2nc(-c3ccc(-c4ccc(-c5cnc(-c6cnc(-c7c8ccccc8c(-c8cnc9c(ccc%10cccnc%109)c8)c8ccccc78)cn6)cn5)cc4)cc3)cnc2-c2nccnc21
InChIInChI=1S/C56H30N10O2/c67-55-53-51(58-22-23-59-53)52-54(56(55)68)66-43(27-65-52)34-17-13-32(14-18-34)31-11-15-33(16-12-31)42-26-61-44(28-60-42)45-29-63-46(30-62-45)48-40-9-3-1-7-38(40)47(39-8-2-4-10-41(39)48)37-24-36-20-19-35-6-5-21-57-49(35)50(36)64-25-37/h1-30H
InChIKeyBXVJQZYWROLLQG-UHFFFAOYSA-N
MW874.92 g/mol
LogP11.30
Rot. Bonds6

About 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione

3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione (PubChem CID 146248689) has the molecular formula C56H30N10O2 and a molecular weight of 874.92 g/mol. Its IUPAC name is 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione.

Molecular Properties

Compound Name3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
PubChem CID146248689
Molecular FormulaC56H30N10O2
Molecular Weight874.92 g/mol
Exact Mass874.26
IUPAC Name3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
SMILESO=C1C(=O)c2nc(-c3ccc(-c4ccc(-c5cnc(-c6cnc(-c7c8ccccc8c(-c8cnc9c(ccc%10cccnc%109)c8)c8ccccc78)cn6)cn5)cc4)cc3)cnc2-c2nccnc21
InChIInChI=1S/C56H30N10O2/c67-55-53-51(58-22-23-59-53)52-54(56(55)68)66-43(27-65-52)34-17-13-32(14-18-34)31-11-15-33(16-12-31)42-26-61-44(28-60-42)45-29-63-46(30-62-45)48-40-9-3-1-7-38(40)47(39-8-2-4-10-41(39)48)37-24-36-20-19-35-6-5-21-57-49(35)50(36)64-25-37/h1-30H
InChIKeyBXVJQZYWROLLQG-UHFFFAOYSA-N
XLogP11.30
TPSA163.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.92
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The IUPAC name of 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione (CID 146248689) is 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione.
What is the SMILES notation for 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The canonical SMILES for 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione is O=C1C(=O)c2nc(-c3ccc(-c4ccc(-c5cnc(-c6cnc(-c7c8ccccc8c(-c8cnc9c(ccc%10cccnc%109)c8)c8ccccc78)cn6)cn5)cc4)cc3)cnc2-c2nccnc21.
What is the InChIKey of 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The InChIKey is BXVJQZYWROLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N10O2/c67-55-53-51(58-22-23-59-53)52-54(56(55)68)66-43(27-65-52)34-17-13-32(14-18-34)31-11-15-33(16-12-31)42-26-61-44(28-60-42)45-29-63-46(30-62-45)48-40-9-3-1-7-38(40)47(39-8-2-4-10-41(39)48)37-24-36-20-19-35-6-5-21-57-49(35)50(36)64-25-37/h1-30H.
What are the key properties of 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione has a molecular weight of 874.92 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-[5-[10-(1,10-phenanthrolin-3-yl)anthracen-9-yl]pyrazin-2-yl]pyrazin-2-yl]phenyl]phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione is sourced from PubChem (CID 146248689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).