3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene

C40H27F3N4 — CID 90231581

IUPAC3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene
SMILESFC(F)(F)c1ccccc1-n1c2ccccc2c2c3c(ccc21)c1c(nc(-c2ccccc2)n1-c1ccccc1)n3C1=CCCC=C1
InChIInChI=1S/C40H27F3N4/c41-40(42,43)31-21-11-13-23-33(31)47-32-22-12-10-20-29(32)35-34(47)25-24-30-36(35)45(27-16-6-2-7-17-27)39-37(30)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1,3-6,8-25H,2,7H2
InChIKeyZRTZQGIOFALKFE-UHFFFAOYSA-N
MW620.68 g/mol
LogP10.95
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene

3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene (PubChem CID 90231581) has the molecular formula C40H27F3N4 and a molecular weight of 620.68 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene
PubChem CID90231581
Molecular FormulaC40H27F3N4
Molecular Weight620.68 g/mol
Exact Mass620.22
IUPAC Name3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene
SMILESFC(F)(F)c1ccccc1-n1c2ccccc2c2c3c(ccc21)c1c(nc(-c2ccccc2)n1-c1ccccc1)n3C1=CCCC=C1
InChIInChI=1S/C40H27F3N4/c41-40(42,43)31-21-11-13-23-33(31)47-32-22-12-10-20-29(32)35-34(47)25-24-30-36(35)45(27-16-6-2-7-17-27)39-37(30)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1,3-6,8-25H,2,7H2
InChIKeyZRTZQGIOFALKFE-UHFFFAOYSA-N
XLogP10.95
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene (CID 90231581) is 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene is FC(F)(F)c1ccccc1-n1c2ccccc2c2c3c(ccc21)c1c(nc(-c2ccccc2)n1-c1ccccc1)n3C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene?
The InChIKey is ZRTZQGIOFALKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27F3N4/c41-40(42,43)31-21-11-13-23-33(31)47-32-22-12-10-20-29(32)35-34(47)25-24-30-36(35)45(27-16-6-2-7-17-27)39-37(30)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1,3-6,8-25H,2,7H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene?
3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene has a molecular weight of 620.68 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-6,7-diphenyl-13-[2-(trifluoromethyl)phenyl]-3,5,7,13-tetrazapentacyclo[10.7.0.02,9.04,8.014,19]nonadeca-1(12),2(9),4(8),5,10,14,16,18-octaene is sourced from PubChem (CID 90231581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).