3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene

C40H25F3N4 — CID 90231461

IUPAC3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene
SMILESFC(F)(F)c1ccccc1-n1c2ccccc2c2ccc3c4c(nc(-c5ccccc5)n4-c4ccccc4)n(-c4ccccc4)c3c21
InChIInChI=1S/C40H25F3N4/c41-40(42,43)32-21-11-13-23-34(32)47-33-22-12-10-20-29(33)30-24-25-31-36(35(30)47)45(27-16-6-2-7-17-27)39-37(31)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1-25H
InChIKeyNPEIDMKMUPBQAM-UHFFFAOYSA-N
MW618.66 g/mol
LogP10.75
Rot. Bonds4

About 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene

3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene (PubChem CID 90231461) has the molecular formula C40H25F3N4 and a molecular weight of 618.66 g/mol. Its IUPAC name is 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene.

Molecular Properties

Compound Name3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene
PubChem CID90231461
Molecular FormulaC40H25F3N4
Molecular Weight618.66 g/mol
Exact Mass618.20
IUPAC Name3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene
SMILESFC(F)(F)c1ccccc1-n1c2ccccc2c2ccc3c4c(nc(-c5ccccc5)n4-c4ccccc4)n(-c4ccccc4)c3c21
InChIInChI=1S/C40H25F3N4/c41-40(42,43)32-21-11-13-23-34(32)47-33-22-12-10-20-29(33)30-24-25-31-36(35(30)47)45(27-16-6-2-7-17-27)39-37(31)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1-25H
InChIKeyNPEIDMKMUPBQAM-UHFFFAOYSA-N
XLogP10.75
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene?
The IUPAC name of 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene (CID 90231461) is 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene.
What is the SMILES notation for 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene?
The canonical SMILES for 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene is FC(F)(F)c1ccccc1-n1c2ccccc2c2ccc3c4c(nc(-c5ccccc5)n4-c4ccccc4)n(-c4ccccc4)c3c21.
What is the InChIKey of 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene?
The InChIKey is NPEIDMKMUPBQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F3N4/c41-40(42,43)32-21-11-13-23-34(32)47-33-22-12-10-20-29(33)30-24-25-31-36(35(30)47)45(27-16-6-2-7-17-27)39-37(31)46(28-18-8-3-9-19-28)38(44-39)26-14-4-1-5-15-26/h1-25H.
What are the key properties of 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene?
3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene has a molecular weight of 618.66 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-triphenyl-19-[2-(trifluoromethyl)phenyl]-3,5,7,19-tetrazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-1(12),2(9),4(8),5,10,13,15,17-octaene is sourced from PubChem (CID 90231461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).