2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile

C78H52F2N10S — CID 167162786

IUPAC2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile
SMILESCc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cc5c(cc4C#N)-c4cc(C#N)c(-c6nccc(-c7nc(-c8ccc(C)cc8)nc(-c8ccc(F)cc8)n7)n6)cc4C54C5CC6CC(C5)CC4C6)c(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C78H52F2N10S/c1-42-10-14-46(15-11-42)71-85-72(48-18-23-55(79)24-19-48)88-75(87-71)50-22-27-57(63(35-50)60-8-5-7-59-58-6-3-4-9-69(58)91-70(59)60)61-38-66-64(36-51(61)40-81)65-37-52(41-82)62(39-67(65)78(66)53-31-44-30-45(33-53)34-54(78)32-44)76-83-29-28-68(84-76)77-89-73(47-16-12-43(2)13-17-47)86-74(90-77)49-20-25-56(80)26-21-49/h3-29,35-39,44-45,53-54H,30-34H2,1-2H3
InChIKeyIGBWGNYMYILPEL-UHFFFAOYSA-N
MW1199.41 g/mol
LogP18.58
Rot. Bonds9

About 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile

2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile (PubChem CID 167162786) has the molecular formula C78H52F2N10S and a molecular weight of 1199.41 g/mol. Its IUPAC name is 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile.

Molecular Properties

Compound Name2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile
PubChem CID167162786
Molecular FormulaC78H52F2N10S
Molecular Weight1199.41 g/mol
Exact Mass1198.41
IUPAC Name2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile
SMILESCc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cc5c(cc4C#N)-c4cc(C#N)c(-c6nccc(-c7nc(-c8ccc(C)cc8)nc(-c8ccc(F)cc8)n7)n6)cc4C54C5CC6CC(C5)CC4C6)c(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C78H52F2N10S/c1-42-10-14-46(15-11-42)71-85-72(48-18-23-55(79)24-19-48)88-75(87-71)50-22-27-57(63(35-50)60-8-5-7-59-58-6-3-4-9-69(58)91-70(59)60)61-38-66-64(36-51(61)40-81)65-37-52(41-82)62(39-67(65)78(66)53-31-44-30-45(33-53)34-54(78)32-44)76-83-29-28-68(84-76)77-89-73(47-16-12-43(2)13-17-47)86-74(90-77)49-20-25-56(80)26-21-49/h3-29,35-39,44-45,53-54H,30-34H2,1-2H3
InChIKeyIGBWGNYMYILPEL-UHFFFAOYSA-N
XLogP18.58
TPSA150.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.41
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile?
The IUPAC name of 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile (CID 167162786) is 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile.
What is the SMILES notation for 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile?
The canonical SMILES for 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile is Cc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4cc5c(cc4C#N)-c4cc(C#N)c(-c6nccc(-c7nc(-c8ccc(C)cc8)nc(-c8ccc(F)cc8)n7)n6)cc4C54C5CC6CC(C5)CC4C6)c(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile?
The InChIKey is IGBWGNYMYILPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52F2N10S/c1-42-10-14-46(15-11-42)71-85-72(48-18-23-55(79)24-19-48)88-75(87-71)50-22-27-57(63(35-50)60-8-5-7-59-58-6-3-4-9-69(58)91-70(59)60)61-38-66-64(36-51(61)40-81)65-37-52(41-82)62(39-67(65)78(66)53-31-44-30-45(33-53)34-54(78)32-44)76-83-29-28-68(84-76)77-89-73(47-16-12-43(2)13-17-47)86-74(90-77)49-20-25-56(80)26-21-49/h3-29,35-39,44-45,53-54H,30-34H2,1-2H3.
What are the key properties of 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile?
2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile has a molecular weight of 1199.41 g/mol, XLogP of 18.58, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[2-dibenzothiophen-4-yl-4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7'-[4-[4-(4-fluorophenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]spiro[adamantane-2,9'-fluorene]-3',6'-dicarbonitrile is sourced from PubChem (CID 167162786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).