29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C35H16F6N4OS — CID 163764800

IUPAC29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESFC(F)(F)c1nc(N2c3ccccc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
InChIInChI=1S/C35H16F6N4OS/c36-34(37,38)31-42-32(35(39,40)41)44-33(43-31)45-25-11-5-6-12-27(25)46-28-14-24-23-13-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22(21)15-29(23)47-30(24)16-26(28)45/h1-16H
InChIKeyMBIFEYYARLFISA-UHFFFAOYSA-N
MW654.60 g/mol
LogP11.31
Rot. Bonds1

About 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 163764800) has the molecular formula C35H16F6N4OS and a molecular weight of 654.60 g/mol. Its IUPAC name is 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

Compound Name29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
PubChem CID163764800
Molecular FormulaC35H16F6N4OS
Molecular Weight654.60 g/mol
Exact Mass654.09
IUPAC Name29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESFC(F)(F)c1nc(N2c3ccccc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1
InChIInChI=1S/C35H16F6N4OS/c36-34(37,38)31-42-32(35(39,40)41)44-33(43-31)45-25-11-5-6-12-27(25)46-28-14-24-23-13-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22(21)15-29(23)47-30(24)16-26(28)45/h1-16H
InChIKeyMBIFEYYARLFISA-UHFFFAOYSA-N
XLogP11.31
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The IUPAC name of 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 163764800) is 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.
What is the SMILES notation for 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The canonical SMILES for 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is FC(F)(F)c1nc(N2c3ccccc3Oc3cc4c(cc32)sc2cc3c5ccccc5c5ccccc5c3cc24)nc(C(F)(F)F)n1.
What is the InChIKey of 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The InChIKey is MBIFEYYARLFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16F6N4OS/c36-34(37,38)31-42-32(35(39,40)41)44-33(43-31)45-25-11-5-6-12-27(25)46-28-14-24-23-13-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22(21)15-29(23)47-30(24)16-26(28)45/h1-16H.
What are the key properties of 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 654.60 g/mol, XLogP of 11.31, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-22-oxa-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 163764800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).