22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene

C43H23N3S — CID 129128120

IUPAC22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c7sc8ccccc8c7n7c8ccccc8nc7c6c54)ccc-2c13
InChIInChI=1S/C43H23N3S/c1-2-11-25-24(10-1)27-14-9-15-30-35(23-22-28(25)38(27)30)45-34-17-6-3-12-26(34)29-20-21-32-39(40(29)45)43-44-33-16-5-7-18-36(33)46(43)41-31-13-4-8-19-37(31)47-42(32)41/h1-23H
InChIKeyCIRQAKKRXXCRFO-UHFFFAOYSA-N
MW613.75 g/mol
LogP11.91
Rot. Bonds1

About 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene

22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene (PubChem CID 129128120) has the molecular formula C43H23N3S and a molecular weight of 613.75 g/mol. Its IUPAC name is 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene.

Molecular Properties

Compound Name22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene
PubChem CID129128120
Molecular FormulaC43H23N3S
Molecular Weight613.75 g/mol
Exact Mass613.16
IUPAC Name22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c7sc8ccccc8c7n7c8ccccc8nc7c6c54)ccc-2c13
InChIInChI=1S/C43H23N3S/c1-2-11-25-24(10-1)27-14-9-15-30-35(23-22-28(25)38(27)30)45-34-17-6-3-12-26(34)29-20-21-32-39(40(29)45)43-44-33-16-5-7-18-36(33)46(43)41-31-13-4-8-19-37(31)47-42(32)41/h1-23H
InChIKeyCIRQAKKRXXCRFO-UHFFFAOYSA-N
XLogP11.91
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene?
The IUPAC name of 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene (CID 129128120) is 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene.
What is the SMILES notation for 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene?
The canonical SMILES for 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5ccc6c7sc8ccccc8c7n7c8ccccc8nc7c6c54)ccc-2c13.
What is the InChIKey of 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene?
The InChIKey is CIRQAKKRXXCRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3S/c1-2-11-25-24(10-1)27-14-9-15-30-35(23-22-28(25)38(27)30)45-34-17-6-3-12-26(34)29-20-21-32-39(40(29)45)43-44-33-16-5-7-18-36(33)46(43)41-31-13-4-8-19-37(31)47-42(32)41/h1-23H.
What are the key properties of 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene?
22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene has a molecular weight of 613.75 g/mol, XLogP of 11.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoranthen-3-yl-3-thia-11,18,22-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.023,28]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),23,25,27,30-tetradecaene is sourced from PubChem (CID 129128120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).