4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene

C38H21F3N2 — CID 139192734

IUPAC4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene
SMILESFC(F)(F)c1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c2nc2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C38H21F3N2/c39-38(40,41)26-19-20-27-30(21-26)33(22-9-3-1-4-10-22)35(25-11-5-2-6-12-25)43-36-29-16-8-14-24-18-17-23-13-7-15-28(31(23)32(24)29)34(36)42-37(27)43/h1-21H
InChIKeyFLWXAVSDRMKZJR-UHFFFAOYSA-N
MW562.59 g/mol
LogP10.89
Rot. Bonds2

About 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene

4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene (PubChem CID 139192734) has the molecular formula C38H21F3N2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene.

Molecular Properties

Compound Name4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene
PubChem CID139192734
Molecular FormulaC38H21F3N2
Molecular Weight562.59 g/mol
Exact Mass562.17
IUPAC Name4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene
SMILESFC(F)(F)c1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c2nc2c3cccc4ccc5cccc(c5c43)c21
InChIInChI=1S/C38H21F3N2/c39-38(40,41)26-19-20-27-30(21-26)33(22-9-3-1-4-10-22)35(25-11-5-2-6-12-25)43-36-29-16-8-14-24-18-17-23-13-7-15-28(31(23)32(24)29)34(36)42-37(27)43/h1-21H
InChIKeyFLWXAVSDRMKZJR-UHFFFAOYSA-N
XLogP10.89
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene with MolForge

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N,N-diethyl-2-(12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)ethanamine
CID 39070725
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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene?
The IUPAC name of 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene (CID 139192734) is 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene.
What is the SMILES notation for 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene?
The canonical SMILES for 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene is FC(F)(F)c1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n1c2nc2c3cccc4ccc5cccc(c5c43)c21.
What is the InChIKey of 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene?
The InChIKey is FLWXAVSDRMKZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21F3N2/c39-38(40,41)26-19-20-27-30(21-26)33(22-9-3-1-4-10-22)35(25-11-5-2-6-12-25)43-36-29-16-8-14-24-18-17-23-13-7-15-28(31(23)32(24)29)34(36)42-37(27)43/h1-21H.
What are the key properties of 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene?
4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene has a molecular weight of 562.59 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-8-(trifluoromethyl)-3,13-diazaheptacyclo[13.10.2.02,14.03,12.06,11.019,27.022,26]heptacosa-1(25),2(14),4,6(11),7,9,12,15,17,19(27),20,22(26),23-tridecaene is sourced from PubChem (CID 139192734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).