8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene

C56H33N5OS — CID 130398064

IUPAC8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccc(-c5ccc6oc7ccccc7c6c5)cc4c4ccc5sc6cc7c(cc6c5c43)c3ccccc3n7-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-14-34(15-5-1)55-57-56(61(58-55)38-18-8-3-9-19-38)60-47-27-24-35(36-25-28-50-44(31-36)40-21-11-13-23-49(40)62-50)30-42(47)41-26-29-51-53(54(41)60)45-32-43-39-20-10-12-22-46(39)59(37-16-6-2-7-17-37)48(43)33-52(45)63-51/h1-33H
InChIKeyZYDZYAWXQYLPPS-UHFFFAOYSA-N
MW823.98 g/mol
LogP15.06
Rot. Bonds5

About 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene

8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene (PubChem CID 130398064) has the molecular formula C56H33N5OS and a molecular weight of 823.98 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene
PubChem CID130398064
Molecular FormulaC56H33N5OS
Molecular Weight823.98 g/mol
Exact Mass823.24
IUPAC Name8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene
SMILESc1ccc(-c2nc(-n3c4ccc(-c5ccc6oc7ccccc7c6c5)cc4c4ccc5sc6cc7c(cc6c5c43)c3ccccc3n7-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-14-34(15-5-1)55-57-56(61(58-55)38-18-8-3-9-19-38)60-47-27-24-35(36-25-28-50-44(31-36)40-21-11-13-23-49(40)62-50)30-42(47)41-26-29-51-53(54(41)60)45-32-43-39-20-10-12-22-46(39)59(37-16-6-2-7-17-37)48(43)33-52(45)63-51/h1-33H
InChIKeyZYDZYAWXQYLPPS-UHFFFAOYSA-N
XLogP15.06
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.98
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene?
The IUPAC name of 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene (CID 130398064) is 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene.
What is the SMILES notation for 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene?
The canonical SMILES for 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene is c1ccc(-c2nc(-n3c4ccc(-c5ccc6oc7ccccc7c6c5)cc4c4ccc5sc6cc7c(cc6c5c43)c3ccccc3n7-c3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene?
The InChIKey is ZYDZYAWXQYLPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5OS/c1-4-14-34(15-5-1)55-57-56(61(58-55)38-18-8-3-9-19-38)60-47-27-24-35(36-25-28-50-44(31-36)40-21-11-13-23-49(40)62-50)30-42(47)41-26-29-51-53(54(41)60)45-32-43-39-20-10-12-22-46(39)59(37-16-6-2-7-17-37)48(43)33-52(45)63-51/h1-33H.
What are the key properties of 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene?
8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene has a molecular weight of 823.98 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dibenzofuran-2-yl-4-(2,5-diphenyl-1,2,4-triazol-3-yl)-19-phenyl-15-thia-4,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,20,22,24,26-dodecaene is sourced from PubChem (CID 130398064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).