2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine

C30H18N2O4 — CID 59695647

IUPAC2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)c1ccccc1c1nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C30H18N2O4/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)30-29(21)31-27(17-9-11-23-25(13-17)35-15-33-23)28(32-30)18-10-12-24-26(14-18)36-16-34-24/h1-14H,15-16H2
InChIKeyNBOWCQWVPASNOM-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.73
Rot. Bonds2

About 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine

2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine (PubChem CID 59695647) has the molecular formula C30H18N2O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
PubChem CID59695647
Molecular FormulaC30H18N2O4
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)c1ccccc1c1nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C30H18N2O4/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)30-29(21)31-27(17-9-11-23-25(13-17)35-15-33-23)28(32-30)18-10-12-24-26(14-18)36-16-34-24/h1-14H,15-16H2
InChIKeyNBOWCQWVPASNOM-UHFFFAOYSA-N
XLogP6.73
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine (CID 59695647) is 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine is c1ccc2c(c1)c1ccccc1c1nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is NBOWCQWVPASNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O4/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)30-29(21)31-27(17-9-11-23-25(13-17)35-15-33-23)28(32-30)18-10-12-24-26(14-18)36-16-34-24/h1-14H,15-16H2.
What are the key properties of 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine?
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 470.48 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 59695647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).