27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C58H32F3N5OS — CID 155160005

IUPAC27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3sc4ccccc4c3c21
InChIInChI=1S/C58H32F3N5OS/c59-58(60,61)41-32-40(57-63-55(33-18-4-1-5-19-33)62-56(64-57)34-20-6-2-7-21-34)46-38-26-12-16-30-44(38)67-53(46)50(41)66-43-29-15-10-24-36(43)47-51-48(54-49(52(47)66)39-27-13-17-31-45(39)68-54)37-25-11-14-28-42(37)65(51)35-22-8-3-9-23-35/h1-32H
InChIKeyLRQUFHVEMVKBBB-UHFFFAOYSA-N
MW903.99 g/mol
LogP16.35
Rot. Bonds5

About 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 155160005) has the molecular formula C58H32F3N5OS and a molecular weight of 903.99 g/mol. Its IUPAC name is 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID155160005
Molecular FormulaC58H32F3N5OS
Molecular Weight903.99 g/mol
Exact Mass903.23
IUPAC Name27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3sc4ccccc4c3c21
InChIInChI=1S/C58H32F3N5OS/c59-58(60,61)41-32-40(57-63-55(33-18-4-1-5-19-33)62-56(64-57)34-20-6-2-7-21-34)46-38-26-12-16-30-44(38)67-53(46)50(41)66-43-29-15-10-24-36(43)47-51-48(54-49(52(47)66)39-27-13-17-31-45(39)68-54)37-25-11-14-28-42(37)65(51)35-22-8-3-9-23-35/h1-32H
InChIKeyLRQUFHVEMVKBBB-UHFFFAOYSA-N
XLogP16.35
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.99
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 155160005) is 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(c4ccccc4n3-c3ccccc3)c3sc4ccccc4c3c21.
What is the InChIKey of 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is LRQUFHVEMVKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32F3N5OS/c59-58(60,61)41-32-40(57-63-55(33-18-4-1-5-19-33)62-56(64-57)34-20-6-2-7-21-34)46-38-26-12-16-30-44(38)67-53(46)50(41)66-43-29-15-10-24-36(43)47-51-48(54-49(52(47)66)39-27-13-17-31-45(39)68-54)37-25-11-14-28-42(37)65(51)35-22-8-3-9-23-35/h1-32H.
What are the key properties of 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 903.99 g/mol, XLogP of 16.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 155160005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).