5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

C89H48N8O2S3 — CID 155257376

IUPAC5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccc(-c5ccc7oc(-n8c9ccccc9c9c%10c(ccc98)sc8ccccc8%10)nc7c5)cc46)cc3)nc(-c3cccc(-c4ccc5sc6ccc7c(c8ccccc8n7-c7ccc8ocnc8c7)c6c5c4)c3)n2)cc1
InChIInChI=1S/C89H48N8O2S3/c1-2-13-49(14-3-1)86-92-87(94-88(93-86)55-16-12-15-51(43-55)52-28-38-75-62(44-52)85-79(101-75)41-34-70-81(85)59-18-5-9-22-67(59)96(70)57-32-37-72-64(47-57)90-48-98-72)50-25-30-56(31-26-50)95-66-21-8-4-17-58(66)80-69(95)33-40-78-84(80)63-45-53(29-39-76(63)102-78)54-27-36-73-65(46-54)91-89(99-73)97-68-23-10-6-19-60(68)82-71(97)35-42-77-83(82)61-20-7-11-24-74(61)100-77/h1-48H
InChIKeyIJJVQLBBAVYOCY-UHFFFAOYSA-N
MW1357.62 g/mol
LogP24.88
Rot. Bonds8

About 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole

5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (PubChem CID 155257376) has the molecular formula C89H48N8O2S3 and a molecular weight of 1357.62 g/mol. Its IUPAC name is 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
PubChem CID155257376
Molecular FormulaC89H48N8O2S3
Molecular Weight1357.62 g/mol
Exact Mass1356.31
IUPAC Name5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccc(-c5ccc7oc(-n8c9ccccc9c9c%10c(ccc98)sc8ccccc8%10)nc7c5)cc46)cc3)nc(-c3cccc(-c4ccc5sc6ccc7c(c8ccccc8n7-c7ccc8ocnc8c7)c6c5c4)c3)n2)cc1
InChIInChI=1S/C89H48N8O2S3/c1-2-13-49(14-3-1)86-92-87(94-88(93-86)55-16-12-15-51(43-55)52-28-38-75-62(44-52)85-79(101-75)41-34-70-81(85)59-18-5-9-22-67(59)96(70)57-32-37-72-64(47-57)90-48-98-72)50-25-30-56(31-26-50)95-66-21-8-4-17-58(66)80-69(95)33-40-78-84(80)63-45-53(29-39-76(63)102-78)54-27-36-73-65(46-54)91-89(99-73)97-68-23-10-6-19-60(68)82-71(97)35-42-77-83(82)61-20-7-11-24-74(61)100-77/h1-48H
InChIKeyIJJVQLBBAVYOCY-UHFFFAOYSA-N
XLogP24.88
TPSA105.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.62
LogP ≤ 524.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The IUPAC name of 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole (CID 155257376) is 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The canonical SMILES for 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)sc4ccc(-c5ccc7oc(-n8c9ccccc9c9c%10c(ccc98)sc8ccccc8%10)nc7c5)cc46)cc3)nc(-c3cccc(-c4ccc5sc6ccc7c(c8ccccc8n7-c7ccc8ocnc8c7)c6c5c4)c3)n2)cc1.
What is the InChIKey of 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
The InChIKey is IJJVQLBBAVYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H48N8O2S3/c1-2-13-49(14-3-1)86-92-87(94-88(93-86)55-16-12-15-51(43-55)52-28-38-75-62(44-52)85-79(101-75)41-34-70-81(85)59-18-5-9-22-67(59)96(70)57-32-37-72-64(47-57)90-48-98-72)50-25-30-56(31-26-50)95-66-21-8-4-17-58(66)80-69(95)33-40-78-84(80)63-45-53(29-39-76(63)102-78)54-27-36-73-65(46-54)91-89(99-73)97-68-23-10-6-19-60(68)82-71(97)35-42-77-83(82)61-20-7-11-24-74(61)100-77/h1-48H.
What are the key properties of 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole?
5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole has a molecular weight of 1357.62 g/mol, XLogP of 24.88, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-[4-[4-[3-[14-(1,3-benzoxazol-5-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-1,3-benzoxazole is sourced from PubChem (CID 155257376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).