2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline

C44H24N2O2 — CID 163563909

IUPAC2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline
SMILESc1ccc2nc(-c3ccc4c(c3)oc3ccccc34)c(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1
InChIInChI=1S/C44H24N2O2/c1-5-11-37-30(7-1)31-19-17-28(24-40(31)48-37)44-43(45-35-9-3-4-10-36(35)46-44)27-16-18-29-26(23-27)14-13-25-15-20-33-32(41(25)29)21-22-39-42(33)34-8-2-6-12-38(34)47-39/h1-24H
InChIKeyFTOJIGFMXVSYFH-UHFFFAOYSA-N
MW612.69 g/mol
LogP12.22
Rot. Bonds2

About 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline

2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline (PubChem CID 163563909) has the molecular formula C44H24N2O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline
PubChem CID163563909
Molecular FormulaC44H24N2O2
Molecular Weight612.69 g/mol
Exact Mass612.18
IUPAC Name2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline
SMILESc1ccc2nc(-c3ccc4c(c3)oc3ccccc34)c(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1
InChIInChI=1S/C44H24N2O2/c1-5-11-37-30(7-1)31-19-17-28(24-40(31)48-37)44-43(45-35-9-3-4-10-36(35)46-44)27-16-18-29-26(23-27)14-13-25-15-20-33-32(41(25)29)21-22-39-42(33)34-8-2-6-12-38(34)47-39/h1-24H
InChIKeyFTOJIGFMXVSYFH-UHFFFAOYSA-N
XLogP12.22
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?
The IUPAC name of 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline (CID 163563909) is 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline.
What is the SMILES notation for 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?
The canonical SMILES for 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline is c1ccc2nc(-c3ccc4c(c3)oc3ccccc34)c(-c3ccc4c(ccc5ccc6c(ccc7oc8ccccc8c76)c54)c3)nc2c1.
What is the InChIKey of 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?
The InChIKey is FTOJIGFMXVSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O2/c1-5-11-37-30(7-1)31-19-17-28(24-40(31)48-37)44-43(45-35-9-3-4-10-36(35)46-44)27-16-18-29-26(23-27)14-13-25-15-20-33-32(41(25)29)21-22-39-42(33)34-8-2-6-12-38(34)47-39/h1-24H.
What are the key properties of 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline?
2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline has a molecular weight of 612.69 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-3-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)quinoxaline is sourced from PubChem (CID 163563909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).