9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine

C86H50N12OS — CID 139418366

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8c7oc7cncnc78)ccc65)cc4)cc3)nc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C86H50N12OS/c1-5-19-53(20-6-1)79-90-80(54-21-7-2-8-22-54)93-84(92-79)65-44-43-61(78-74(65)76-72(99-78)49-87-50-88-76)57-39-45-70-66(47-57)62-27-13-17-31-69(62)98(70)60-41-37-52(38-42-60)51-33-35-56(36-34-51)82-91-81(55-23-9-3-10-24-55)94-85(95-82)77-75-64-29-15-18-32-73(64)100-86(75)96-83(89-77)58-40-46-71-67(48-58)63-28-14-16-30-68(63)97(71)59-25-11-4-12-26-59/h1-50H
InChIKeyOOZOMNASLLNCOP-UHFFFAOYSA-N
MW1299.50 g/mol
LogP21.10
Rot. Bonds11

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 139418366) has the molecular formula C86H50N12OS and a molecular weight of 1299.50 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID139418366
Molecular FormulaC86H50N12OS
Molecular Weight1299.50 g/mol
Exact Mass1298.40
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8c7oc7cncnc78)ccc65)cc4)cc3)nc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C86H50N12OS/c1-5-19-53(20-6-1)79-90-80(54-21-7-2-8-22-54)93-84(92-79)65-44-43-61(78-74(65)76-72(99-78)49-87-50-88-76)57-39-45-70-66(47-57)62-27-13-17-31-69(62)98(70)60-41-37-52(38-42-60)51-33-35-56(36-34-51)82-91-81(55-23-9-3-10-24-55)94-85(95-82)77-75-64-29-15-18-32-73(64)100-86(75)96-83(89-77)58-40-46-71-67(48-58)63-28-14-16-30-68(63)97(71)59-25-11-4-12-26-59/h1-50H
InChIKeyOOZOMNASLLNCOP-UHFFFAOYSA-N
XLogP21.10
TPSA151.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.50
LogP ≤ 521.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 139418366) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c8c7oc7cncnc78)ccc65)cc4)cc3)nc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OOZOMNASLLNCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H50N12OS/c1-5-19-53(20-6-1)79-90-80(54-21-7-2-8-22-54)93-84(92-79)65-44-43-61(78-74(65)76-72(99-78)49-87-50-88-76)57-39-45-70-66(47-57)62-27-13-17-31-69(62)98(70)60-41-37-52(38-42-60)51-33-35-56(36-34-51)82-91-81(55-23-9-3-10-24-55)94-85(95-82)77-75-64-29-15-18-32-73(64)100-86(75)96-83(89-77)58-40-46-71-67(48-58)63-28-14-16-30-68(63)97(71)59-25-11-4-12-26-59/h1-50H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1299.50 g/mol, XLogP of 21.10, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[4-[4-[4-phenyl-6-[2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazol-3-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 139418366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).