9,23-bis[3,5-bis(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

C42H18F12N4 — CID 89309822

IUPAC9,23-bis[3,5-bis(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
SMILESFC(F)(F)c1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H18F12N4/c43-39(44,45)21-13-22(40(46,47)48)16-25(15-21)57-31-11-19-6-8-28-34-20(5-7-27(33(19)34)35(31)29-3-1-9-55-37(29)57)12-32-36(28)30-4-2-10-56-38(30)58(32)26-17-23(41(49,50)51)14-24(18-26)42(52,53)54/h1-18H
InChIKeyUKCPJQFKMXOYLO-UHFFFAOYSA-N
MW806.61 g/mol
LogP13.64
Rot. Bonds2

About 9,23-bis[3,5-bis(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[3,5-bis(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 89309822) has the molecular formula C42H18F12N4 and a molecular weight of 806.61 g/mol. Its IUPAC name is 9,23-bis[3,5-bis(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[3,5-bis(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 CID89309822
Molecular FormulaC42H18F12N4
Molecular Weight806.61 g/mol
Exact Mass806.13
IUPAC Name9,23-bis[3,5-bis(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
SMILESFC(F)(F)c1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C42H18F12N4/c43-39(44,45)21-13-22(40(46,47)48)16-25(15-21)57-31-11-19-6-8-28-34-20(5-7-27(33(19)34)35(31)29-3-1-9-55-37(29)57)12-32-36(28)30-4-2-10-56-38(30)58(32)26-17-23(41(49,50)51)14-24(18-26)42(52,53)54/h1-18H
InChIKeyUKCPJQFKMXOYLO-UHFFFAOYSA-N
XLogP13.64
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.61
LogP ≤ 513.64
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[3,5-bis(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[3,5-bis(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[3,5-bis(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 89309822) is 9,23-bis[3,5-bis(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[3,5-bis(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[3,5-bis(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 FC(F)(F)c1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 9,23-bis[3,5-bis(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 UKCPJQFKMXOYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F12N4/c43-39(44,45)21-13-22(40(46,47)48)16-25(15-21)57-31-11-19-6-8-28-34-20(5-7-27(33(19)34)35(31)29-3-1-9-55-37(29)57)12-32-36(28)30-4-2-10-56-38(30)58(32)26-17-23(41(49,50)51)14-24(18-26)42(52,53)54/h1-18H.
What are the key properties of 9,23-bis[3,5-bis(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[3,5-bis(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 806.61 g/mol, XLogP of 13.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis[3,5-bis(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 89309822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).