3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione

C62H30N12O4 — CID 146248691

IUPAC3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
SMILESO=C1C(=O)c2nc(-c3ccc(-c4cnc5c(n4)C(=O)C(=O)c4nc(-c6ccc(-c7cnc8c(ccc9cccnc98)c7)cc6)cnc4-5)cc3)cnc2-c2ncc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)nc21
InChIInChI=1S/C62H30N12O4/c75-59-55-51(67-27-43(71-55)33-9-5-31(6-10-33)41-23-39-19-17-37-3-1-21-63-47(37)49(39)65-25-41)53-57(61(59)77)73-45(29-69-53)35-13-15-36(16-14-35)46-30-70-54-52-56(60(76)62(78)58(54)74-46)72-44(28-68-52)34-11-7-32(8-12-34)42-24-40-20-18-38-4-2-22-64-48(38)50(40)66-26-42/h1-30H
InChIKeyIZUNPQJYKCQNPX-UHFFFAOYSA-N
MW1007.00 g/mol
LogP11.13
Rot. Bonds6

About 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione

3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione (PubChem CID 146248691) has the molecular formula C62H30N12O4 and a molecular weight of 1007.00 g/mol. Its IUPAC name is 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione.

Molecular Properties

Compound Name3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
PubChem CID146248691
Molecular FormulaC62H30N12O4
Molecular Weight1007.00 g/mol
Exact Mass1006.25
IUPAC Name3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione
SMILESO=C1C(=O)c2nc(-c3ccc(-c4cnc5c(n4)C(=O)C(=O)c4nc(-c6ccc(-c7cnc8c(ccc9cccnc98)c7)cc6)cnc4-5)cc3)cnc2-c2ncc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)nc21
InChIInChI=1S/C62H30N12O4/c75-59-55-51(67-27-43(71-55)33-9-5-31(6-10-33)41-23-39-19-17-37-3-1-21-63-47(37)49(39)65-25-41)53-57(61(59)77)73-45(29-69-53)35-13-15-36(16-14-35)46-30-70-54-52-56(60(76)62(78)58(54)74-46)72-44(28-68-52)34-11-7-32(8-12-34)42-24-40-20-18-38-4-2-22-64-48(38)50(40)66-26-42/h1-30H
InChIKeyIZUNPQJYKCQNPX-UHFFFAOYSA-N
XLogP11.13
TPSA222.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.00
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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_3', 'substructure': 'N/A'}

Analyze 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)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-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The IUPAC name of 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione (CID 146248691) is 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione.
What is the SMILES notation for 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The canonical SMILES for 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione is O=C1C(=O)c2nc(-c3ccc(-c4cnc5c(n4)C(=O)C(=O)c4nc(-c6ccc(-c7cnc8c(ccc9cccnc98)c7)cc6)cnc4-5)cc3)cnc2-c2ncc(-c3ccc(-c4cnc5c(ccc6cccnc65)c4)cc3)nc21.
What is the InChIKey of 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
The InChIKey is IZUNPQJYKCQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H30N12O4/c75-59-55-51(67-27-43(71-55)33-9-5-31(6-10-33)41-23-39-19-17-37-3-1-21-63-47(37)49(39)65-25-41)53-57(61(59)77)73-45(29-69-53)35-13-15-36(16-14-35)46-30-70-54-52-56(60(76)62(78)58(54)74-46)72-44(28-68-52)34-11-7-32(8-12-34)42-24-40-20-18-38-4-2-22-64-48(38)50(40)66-26-42/h1-30H.
What are the key properties of 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione?
3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione has a molecular weight of 1007.00 g/mol, XLogP of 11.13, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5,6-dioxo-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxalin-3-yl]phenyl]-8-[4-(1,10-phenanthrolin-3-yl)phenyl]pyrazino[2,3-f]quinoxaline-5,6-dione is sourced from PubChem (CID 146248691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).