9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C40H21NOS — CID 118635286

About 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635286) has the molecular formula C40H21NOS and a molecular weight of 563.68 g/mol. Its IUPAC name is 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 118635286
• Molecular Formula: C40H21NOS
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.13
• IUPAC Name: 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6c7ccccc7oc6c6sc7ccccc7c6c54)ccc-2c13
• InChI: InChI=1S/C40H21NOS/c1-2-11-23-22(10-1)24-15-9-16-26-31(21-20-25(23)34(24)26)41-30-17-6-3-12-27(30)35-36-28-13-4-7-18-32(28)42-39(36)40-37(38(35)41)29-14-5-8-19-33(29)43-40/h1-21H
• InChIKey: DRIUVTRLHJMYRX-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635286) is 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6c7ccccc7oc6c6sc7ccccc7c6c54)ccc-2c13.

What is the InChIKey of 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is DRIUVTRLHJMYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21NOS/c1-2-11-23-22(10-1)24-15-9-16-26-31(21-20-25(23)34(24)26)41-30-17-6-3-12-27(30)35-36-28-13-4-7-18-32(28)42-39(36)40-37(38(35)41)29-14-5-8-19-33(29)43-40/h1-21H.

What are the key properties of 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 563.68 g/mol, XLogP of 11.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoranthen-3-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).