27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene

C39H21N3S — CID 129127870

IUPAC27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6sc7ccccc7c6c6nc7ccccc7n6c54)ccc-2c13
InChIInChI=1S/C39H21N3S/c1-2-11-23-22(10-1)24-14-9-15-26-31(21-20-25(23)34(24)26)41-30-17-6-3-12-27(30)36-37-35(28-13-4-8-19-33(28)43-37)38-40-29-16-5-7-18-32(29)42(38)39(36)41/h1-21H
InChIKeyCXPGCJRJBKFWAW-UHFFFAOYSA-N
MW563.69 g/mol
LogP10.75
Rot. Bonds1

About 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene

27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 129127870) has the molecular formula C39H21N3S and a molecular weight of 563.69 g/mol. Its IUPAC name is 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

Compound Name27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene
PubChem CID129127870
Molecular FormulaC39H21N3S
Molecular Weight563.69 g/mol
Exact Mass563.15
IUPAC Name27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6sc7ccccc7c6c6nc7ccccc7n6c54)ccc-2c13
InChIInChI=1S/C39H21N3S/c1-2-11-23-22(10-1)24-14-9-15-26-31(21-20-25(23)34(24)26)41-30-17-6-3-12-27(30)36-37-35(28-13-4-8-19-33(28)43-37)38-40-29-16-5-7-18-32(29)42(38)39(36)41/h1-21H
InChIKeyCXPGCJRJBKFWAW-UHFFFAOYSA-N
XLogP10.75
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene?
The IUPAC name of 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene (CID 129127870) is 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene.
What is the SMILES notation for 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene?
The canonical SMILES for 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6sc7ccccc7c6c6nc7ccccc7n6c54)ccc-2c13.
What is the InChIKey of 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene?
The InChIKey is CXPGCJRJBKFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3S/c1-2-11-23-22(10-1)24-14-9-15-26-31(21-20-25(23)34(24)26)41-30-17-6-3-12-27(30)36-37-35(28-13-4-8-19-33(28)43-37)38-40-29-16-5-7-18-32(29)42(38)39(36)41/h1-21H.
What are the key properties of 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene?
27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 563.69 g/mol, XLogP of 10.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-fluoranthen-3-yl-18-thia-2,9,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3,5,7,9,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 129127870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).