2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline

C47H30N2O — CID 163833115

About 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline

2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline (PubChem CID 163833115) has the molecular formula C47H30N2O and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline
• PubChem CID: 163833115
• Molecular Formula: C47H30N2O
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.24
• IUPAC Name: 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline
• SMILES: CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6nc7ccccc7nc6-c6ccc7c(c6)oc6ccccc67)ccc5c43)c21
• InChI: InChI=1S/C47H30N2O/c1-47(2)38-11-5-3-9-32(38)36-24-23-35-37(44(36)47)22-17-27-15-16-28-25-29(18-20-31(28)43(27)35)45-46(49-40-13-7-6-12-39(40)48-45)30-19-21-34-33-10-4-8-14-41(33)50-42(34)26-30/h3-26H,1-2H3
• InChIKey: OFJZZAKAEAGZDY-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline?

The IUPAC name of 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline (CID 163833115) is 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline.

What is the SMILES notation for 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline?

The canonical SMILES for 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(-c6nc7ccccc7nc6-c6ccc7c(c6)oc6ccccc67)ccc5c43)c21.

What is the InChIKey of 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline?

The InChIKey is OFJZZAKAEAGZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O/c1-47(2)38-11-5-3-9-32(38)36-24-23-35-37(44(36)47)22-17-27-15-16-28-25-29(18-20-31(28)43(27)35)45-46(49-40-13-7-6-12-39(40)48-45)30-19-21-34-33-10-4-8-14-41(33)50-42(34)26-30/h3-26H,1-2H3.

What are the key properties of 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline?

2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline has a molecular weight of 638.77 g/mol, XLogP of 12.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-3-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)quinoxaline is sourced from PubChem (CID 163833115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).