3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene

C43H23N3O — CID 129128089

IUPAC3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c4c4ccc6oc7ccccc7c6c4c4nc6ccccc6n45)ccc-2c13
InChIInChI=1S/C43H23N3O/c1-2-11-25-24(10-1)26-14-9-15-28-34(22-20-27(25)38(26)28)45-33-17-6-3-12-29(33)41-42(45)31-21-23-37-39(30-13-4-8-19-36(30)47-37)40(31)43-44-32-16-5-7-18-35(32)46(41)43/h1-23H
InChIKeyZJOKNKFZULQUDH-UHFFFAOYSA-N
MW597.68 g/mol
LogP11.44
Rot. Bonds1

About 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene

3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene (PubChem CID 129128089) has the molecular formula C43H23N3O and a molecular weight of 597.68 g/mol. Its IUPAC name is 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene.

Molecular Properties

Compound Name3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene
PubChem CID129128089
Molecular FormulaC43H23N3O
Molecular Weight597.68 g/mol
Exact Mass597.18
IUPAC Name3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c4c4ccc6oc7ccccc7c6c4c4nc6ccccc6n45)ccc-2c13
InChIInChI=1S/C43H23N3O/c1-2-11-25-24(10-1)26-14-9-15-28-34(22-20-27(25)38(26)28)45-33-17-6-3-12-29(33)41-42(45)31-21-23-37-39(30-13-4-8-19-36(30)47-37)40(31)43-44-32-16-5-7-18-35(32)46(41)43/h1-23H
InChIKeyZJOKNKFZULQUDH-UHFFFAOYSA-N
XLogP11.44
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The IUPAC name of 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene (CID 129128089) is 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene.
What is the SMILES notation for 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The canonical SMILES for 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c4c4ccc6oc7ccccc7c6c4c4nc6ccccc6n45)ccc-2c13.
What is the InChIKey of 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene?
The InChIKey is ZJOKNKFZULQUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3O/c1-2-11-25-24(10-1)26-14-9-15-28-34(22-20-27(25)38(26)28)45-33-17-6-3-12-29(33)41-42(45)31-21-23-37-39(30-13-4-8-19-36(30)47-37)40(31)43-44-32-16-5-7-18-35(32)46(41)43/h1-23H.
What are the key properties of 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene?
3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene has a molecular weight of 597.68 g/mol, XLogP of 11.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoranthen-3-yl-28-oxa-3,11,18-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,29.022,27]hentriaconta-1(20),2(10),4,6,8,12,14,16,18,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 129128089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).