6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine

C38H26N4 — CID 59467656

IUPAC6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine
SMILESCc1ccc(CC#Cc2c3nc4ccccc4nc3c(C#CCc3ccc(C)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C38H26N4/c1-25-17-21-27(22-18-25)9-7-11-29-35-37(41-33-15-5-3-13-31(33)39-35)30(12-8-10-28-23-19-26(2)20-24-28)38-36(29)40-32-14-4-6-16-34(32)42-38/h3-6,13-24H,9-10H2,1-2H3
InChIKeyMZHVJDZRHUTTNW-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.68
Rot. Bonds2

About 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine

6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine (PubChem CID 59467656) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine.

Molecular Properties

Compound Name6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine
PubChem CID59467656
Molecular FormulaC38H26N4
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine
SMILESCc1ccc(CC#Cc2c3nc4ccccc4nc3c(C#CCc3ccc(C)cc3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C38H26N4/c1-25-17-21-27(22-18-25)9-7-11-29-35-37(41-33-15-5-3-13-31(33)39-35)30(12-8-10-28-23-19-26(2)20-24-28)38-36(29)40-32-14-4-6-16-34(32)42-38/h3-6,13-24H,9-10H2,1-2H3
InChIKeyMZHVJDZRHUTTNW-UHFFFAOYSA-N
XLogP7.68
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine?
The IUPAC name of 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine (CID 59467656) is 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine.
What is the SMILES notation for 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine?
The canonical SMILES for 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine is Cc1ccc(CC#Cc2c3nc4ccccc4nc3c(C#CCc3ccc(C)cc3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine?
The InChIKey is MZHVJDZRHUTTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4/c1-25-17-21-27(22-18-25)9-7-11-29-35-37(41-33-15-5-3-13-31(33)39-35)30(12-8-10-28-23-19-26(2)20-24-28)38-36(29)40-32-14-4-6-16-34(32)42-38/h3-6,13-24H,9-10H2,1-2H3.
What are the key properties of 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine?
6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine has a molecular weight of 538.65 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[3-(4-methylphenyl)prop-1-ynyl]quinoxalino[2,3-b]phenazine is sourced from PubChem (CID 59467656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).