11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione

C44H26N2O3 — CID 122643757

About 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione

11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione (PubChem CID 122643757) has the molecular formula C44H26N2O3 and a molecular weight of 630.70 g/mol. Its IUPAC name is 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione.

Molecular Properties

• Compound Name: 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione
• PubChem CID: 122643757
• Molecular Formula: C44H26N2O3
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.19
• IUPAC Name: 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione
• SMILES: O=C1C2CC=CC=C2c2cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)c3)cc3c4ccccc4c(=O)n1c23
• InChI: InChI=1S/C44H26N2O3/c47-43-32-16-3-1-12-28(32)36-21-26(22-37-29-13-2-4-17-33(29)44(48)46(43)42(36)37)25-10-9-11-27(20-25)45-38-18-7-5-14-30(38)34-23-35-31-15-6-8-19-40(31)49-41(35)24-39(34)45/h1-16,18-24,33H,17H2
• InChIKey: PXQZSHIZNJOCRJ-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 57.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione?

The IUPAC name of 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione (CID 122643757) is 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione.

What is the SMILES notation for 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione?

The canonical SMILES for 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione is O=C1C2CC=CC=C2c2cc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)c3)cc3c4ccccc4c(=O)n1c23.

What is the InChIKey of 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione?

The InChIKey is PXQZSHIZNJOCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O3/c47-43-32-16-3-1-12-28(32)36-21-26(22-37-29-13-2-4-17-33(29)44(48)46(43)42(36)37)25-10-9-11-27(20-25)45-38-18-7-5-14-30(38)34-23-35-31-15-6-8-19-40(31)49-41(35)24-39(34)45/h1-16,18-24,33H,17H2.

What are the key properties of 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione?

11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione has a molecular weight of 630.70 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16-octaene-2,20-dione is sourced from PubChem (CID 122643757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).