9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C40H20F6N4 — CID 90273810

IUPAC9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESFC(F)(F)c1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H20F6N4/c41-39(42,43)23-3-7-25(8-4-23)49-32-14-16-48-20-30(32)38-28-12-2-22-18-34-37(27-11-1-21(17-33(38)49)35(28)36(22)27)29-19-47-15-13-31(29)50(34)26-9-5-24(6-10-26)40(44,45)46/h1-20H
InChIKeyIZTFYIFPFONIRY-UHFFFAOYSA-N
MW670.62 g/mol
LogP11.61
Rot. Bonds2

About 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 90273810) has the molecular formula C40H20F6N4 and a molecular weight of 670.62 g/mol. Its IUPAC name is 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID90273810
Molecular FormulaC40H20F6N4
Molecular Weight670.62 g/mol
Exact Mass670.16
IUPAC Name9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESFC(F)(F)c1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H20F6N4/c41-39(42,43)23-3-7-25(8-4-23)49-32-14-16-48-20-30(32)38-28-12-2-22-18-34-37(27-11-1-21(17-33(38)49)35(28)36(22)27)29-19-47-15-13-31(29)50(34)26-9-5-24(6-10-26)40(44,45)46/h1-20H
InChIKeyIZTFYIFPFONIRY-UHFFFAOYSA-N
XLogP11.61
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 90273810) is 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is FC(F)(F)c1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is IZTFYIFPFONIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F6N4/c41-39(42,43)23-3-7-25(8-4-23)49-32-14-16-48-20-30(32)38-28-12-2-22-18-34-37(27-11-1-21(17-33(38)49)35(28)36(22)27)29-19-47-15-13-31(29)50(34)26-9-5-24(6-10-26)40(44,45)46/h1-20H.
What are the key properties of 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 670.62 g/mol, XLogP of 11.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis[4-(trifluoromethyl)phenyl]-5,9,19,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 90273810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).