9-(4-methylphenyl)-23-[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

C40H23F3N4 — CID 89308882

IUPAC9-(4-methylphenyl)-23-[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
SMILESCc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H23F3N4/c1-22-2-8-26(9-3-22)46-32-14-16-44-20-30(32)38-28-12-5-24-19-35-39(29-13-4-23(18-34(38)46)36(28)37(24)29)31-21-45-17-15-33(31)47(35)27-10-6-25(7-11-27)40(41,42)43/h2-21H,1H3
InChIKeyIVWFAQJVWNQPPS-UHFFFAOYSA-N
MW616.65 g/mol
LogP10.90
Rot. Bonds2

About 9-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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 89308882) has the molecular formula C40H23F3N4 and a molecular weight of 616.65 g/mol. Its IUPAC name is 9-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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 CID89308882
Molecular FormulaC40H23F3N4
Molecular Weight616.65 g/mol
Exact Mass616.19
IUPAC Name9-(4-methylphenyl)-23-[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
SMILESCc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H23F3N4/c1-22-2-8-26(9-3-22)46-32-14-16-44-20-30(32)38-28-12-5-24-19-35-39(29-13-4-23(18-34(38)46)36(28)37(24)29)31-21-45-17-15-33(31)47(35)27-10-6-25(7-11-27)40(41,42)43/h2-21H,1H3
InChIKeyIVWFAQJVWNQPPS-UHFFFAOYSA-N
XLogP10.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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 89308882) is 9-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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 Cc1ccc(-n2c3ccncc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2cnccc2n6-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 9-(4-methylphenyl)-23-[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 IVWFAQJVWNQPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23F3N4/c1-22-2-8-26(9-3-22)46-32-14-16-44-20-30(32)38-28-12-5-24-19-35-39(29-13-4-23(18-34(38)46)36(28)37(24)29)31-21-45-17-15-33(31)47(35)27-10-6-25(7-11-27)40(41,42)43/h2-21H,1H3.
What are the key properties of 9-(4-methylphenyl)-23-[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-(4-methylphenyl)-23-[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 616.65 g/mol, XLogP of 10.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)-23-[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 89308882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).