9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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

C42H24F6N4 — CID 89308898

IUPAC9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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
SMILESCc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H24F6N4/c1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h3-20H,1-2H3
InChIKeyFRXXZJSAVGYRKH-UHFFFAOYSA-N
MW698.67 g/mol
LogP12.22
Rot. Bonds2

About 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 89308898) has the molecular formula C42H24F6N4 and a molecular weight of 698.67 g/mol. Its IUPAC name is 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 CID89308898
Molecular FormulaC42H24F6N4
Molecular Weight698.67 g/mol
Exact Mass698.19
IUPAC Name9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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
SMILESCc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H24F6N4/c1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h3-20H,1-2H3
InChIKeyFRXXZJSAVGYRKH-UHFFFAOYSA-N
XLogP12.22
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 512.22
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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 89308898) is 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 Cc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 FRXXZJSAVGYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F6N4/c1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h3-20H,1-2H3.
What are the key properties of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 698.67 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-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 89308898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).