18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C43H23N11S — CID 118634446

IUPAC18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4nccnc4c4c5sc6nccnc6c5c5c6nccnc6n(-c6cccc7ccccc67)c5c43)n2)cc1
InChIInChI=1S/C43H23N11S/c1-3-11-25(12-4-1)38-50-39(26-13-5-2-6-14-26)52-43(51-38)54-36-31(33-41(54)48-22-19-45-33)37-30(34-42(55-37)49-23-20-46-34)29-32-40(47-21-18-44-32)53(35(29)36)28-17-9-15-24-10-7-8-16-27(24)28/h1-23H
InChIKeyWPHDVPTYKMTSTJ-UHFFFAOYSA-N
MW725.80 g/mol
LogP9.29
Rot. Bonds4

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118634446) has the molecular formula C43H23N11S and a molecular weight of 725.80 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118634446
Molecular FormulaC43H23N11S
Molecular Weight725.80 g/mol
Exact Mass725.19
IUPAC Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4nccnc4c4c5sc6nccnc6c5c5c6nccnc6n(-c6cccc7ccccc67)c5c43)n2)cc1
InChIInChI=1S/C43H23N11S/c1-3-11-25(12-4-1)38-50-39(26-13-5-2-6-14-26)52-43(51-38)54-36-31(33-41(54)48-22-19-45-33)37-30(34-42(55-37)49-23-20-46-34)29-32-40(47-21-18-44-32)53(35(29)36)28-17-9-15-24-10-7-8-16-27(24)28/h1-23H
InChIKeyWPHDVPTYKMTSTJ-UHFFFAOYSA-N
XLogP9.29
TPSA125.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118634446) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4nccnc4c4c5sc6nccnc6c5c5c6nccnc6n(-c6cccc7ccccc67)c5c43)n2)cc1.
What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is WPHDVPTYKMTSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N11S/c1-3-11-25(12-4-1)38-50-39(26-13-5-2-6-14-26)52-43(51-38)54-36-31(33-41(54)48-22-19-45-33)37-30(34-42(55-37)49-23-20-46-34)29-32-40(47-21-18-44-32)53(35(29)36)28-17-9-15-24-10-7-8-16-27(24)28/h1-23H.
What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 725.80 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-naphthalen-1-yl-9-thia-4,7,13,16,18,21,23,26-octazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118634446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).