5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C36H20F6N4 — CID 88855554

IUPAC5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C36H20F6N4/c37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20H
InChIKeyNXFISDZNIRQQFM-UHFFFAOYSA-N
MW622.57 g/mol
LogP9.37
Rot. Bonds3

About 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 88855554) has the molecular formula C36H20F6N4 and a molecular weight of 622.57 g/mol. Its IUPAC name is 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID88855554
Molecular FormulaC36H20F6N4
Molecular Weight622.57 g/mol
Exact Mass622.16
IUPAC Name5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESFC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C36H20F6N4/c37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20H
InChIKeyNXFISDZNIRQQFM-UHFFFAOYSA-N
XLogP9.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 88855554) is 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is FC(F)(F)c1nc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(c2ccccc2)c2ccccc2)nc(C(F)(F)F)n1.
What is the InChIKey of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is NXFISDZNIRQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F6N4/c37-35(38,39)32-43-31(44-33(45-32)36(40,41)42)21-18-19-28-25(20-21)24-14-9-16-27-30(24)46(28)29-17-8-7-15-26(29)34(27,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20H.
What are the key properties of 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 622.57 g/mol, XLogP of 9.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 88855554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).