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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile

C78H52F2N10S — CID 164819044

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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1-c1nccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(F)cc4)n3)n1)C1(c3cc(-c4ccc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(F)cc6)n5)cc4-c4cccc5c4sc4ccccc45)c(C#N)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C78H52F2N10S/c1-42-11-15-46(16-12-42)71-85-72(48-19-24-54(79)25-20-48)88-75(87-71)50-23-28-56(61(36-50)59-9-6-8-58-57-7-4-5-10-69(57)91-70(58)59)60-38-65-62(37-51(60)41-81)63-40-68(82-3)64(39-66(63)78(65)52-32-44-31-45(34-52)35-53(78)33-44)76-83-30-29-67(84-76)77-89-73(47-17-13-43(2)14-18-47)86-74(90-77)49-21-26-55(80)27-22-49/h4-30,36-40,44-45,52-53H,31-35H2,1-2H3
InChIKeySTKWSUNDMNAOQQ-UHFFFAOYSA-N
MW1199.41 g/mol
LogP19.26
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile

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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile (PubChem CID 164819044) 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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile.

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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile
PubChem CID164819044
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile
SMILES[C-]#[N+]c1cc2c(cc1-c1nccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(F)cc4)n3)n1)C1(c3cc(-c4ccc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(F)cc6)n5)cc4-c4cccc5c4sc4ccccc45)c(C#N)cc3-2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C78H52F2N10S/c1-42-11-15-46(16-12-42)71-85-72(48-19-24-54(79)25-20-48)88-75(87-71)50-23-28-56(61(36-50)59-9-6-8-58-57-7-4-5-10-69(57)91-70(58)59)60-38-65-62(37-51(60)41-81)63-40-68(82-3)64(39-66(63)78(65)52-32-44-31-45(34-52)35-53(78)33-44)76-83-30-29-67(84-76)77-89-73(47-17-13-43(2)14-18-47)86-74(90-77)49-21-26-55(80)27-22-49/h4-30,36-40,44-45,52-53H,31-35H2,1-2H3
InChIKeySTKWSUNDMNAOQQ-UHFFFAOYSA-N
XLogP19.26
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.41
LogP ≤ 519.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile with MolForge

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Related Compounds

6-N-dibenzothiophen-4-yl-1-N-(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798906
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486
8-(7,7-Dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 139422370
4-[4-(3-Fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
CID 142336216
2-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 144806362
2-[4-[6-Phenyl-2-[8-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-c]pyridin-1-yl]pyrimidin-4-yl]phenyl]benzonitrile
CID 155327185
2-(4-Dibenzothiophen-4-yl-3-methylphenyl)-4,6-dipyridin-2-yl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-2-yl)-3-methylphenyl]-4,6-dipyridin-2-yl-1,3,5-triazine;2-(3-methyl-4-naphthalen-2-ylphenyl)-4,6-bis[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine;2-[3-methyl-4-(4-naphthalen-2-ylphenyl)phenyl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 160780828
4-Dibenzothiophen-2-yl-2-[4-[3-[6-dibenzothiophen-2-yl-2-[5-[3-[3-[6-dibenzothiophen-2-yl-2-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-pyridin-3-ylphenyl]pyrimidin-4-yl]fluoranthen-8-yl]-2-pyridin-3-ylphenyl]-6-(4-fluorophenyl)pyrimidine
CID 164111847
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
2-[9-(4-Dibenzothiophen-4-ylpyrimidin-2-yl)carbazol-3-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 67701216
15-(2,4-Diphenylpyrimidin-5-yl)-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492405
3-Dibenzothiophen-4-yl-9-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-2-yl]carbazole
CID 89590510

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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile (CID 164819044) 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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile.
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile is [C-]#[N+]c1cc2c(cc1-c1nccc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(F)cc4)n3)n1)C1(c3cc(-c4ccc(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(F)cc6)n5)cc4-c4cccc5c4sc4ccccc45)c(C#N)cc3-2)C2CC3CC(C2)CC1C3.
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
The InChIKey is STKWSUNDMNAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52F2N10S/c1-42-11-15-46(16-12-42)71-85-72(48-19-24-54(79)25-20-48)88-75(87-71)50-23-28-56(61(36-50)59-9-6-8-58-57-7-4-5-10-69(57)91-70(58)59)60-38-65-62(37-51(60)41-81)63-40-68(82-3)64(39-66(63)78(65)52-32-44-31-45(34-52)35-53(78)33-44)76-83-30-29-67(84-76)77-89-73(47-17-13-43(2)14-18-47)86-74(90-77)49-21-26-55(80)27-22-49/h4-30,36-40,44-45,52-53H,31-35H2,1-2H3.
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile?
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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile has a molecular weight of 1199.41 g/mol, XLogP of 19.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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]-6'-isocyanospiro[adamantane-2,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 164819044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).