3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole

C82H53N3O — CID 87172657

IUPAC3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole
SMILESC1=CC2c3ccccc3C3(c4ccccc4-c4ccccc43)C2C=C1C1C=Cc2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c2C1
InChIInChI=1S/C82H53N3O/c1-3-19-51(20-4-1)79-83-84-80(85(79)57-21-5-2-6-22-57)52-37-35-50(36-38-52)66-46-56(55-40-43-65-63-28-12-18-34-74(63)82(76(65)49-55)71-31-15-9-25-60(71)61-26-10-16-32-72(61)82)47-68-67-45-53(41-44-77(67)86-78(66)68)54-39-42-64-62-27-11-17-33-73(62)81(75(64)48-54)69-29-13-7-23-58(69)59-24-8-14-30-70(59)81/h1-44,46-49,53,64,75H,45H2
InChIKeyDSOYSEFYACSYGG-UHFFFAOYSA-N
MW1096.35 g/mol
LogP19.44
Rot. Bonds6

About 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole

3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole (PubChem CID 87172657) has the molecular formula C82H53N3O and a molecular weight of 1096.35 g/mol. Its IUPAC name is 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole
PubChem CID87172657
Molecular FormulaC82H53N3O
Molecular Weight1096.35 g/mol
Exact Mass1095.42
IUPAC Name3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole
SMILESC1=CC2c3ccccc3C3(c4ccccc4-c4ccccc43)C2C=C1C1C=Cc2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c2C1
InChIInChI=1S/C82H53N3O/c1-3-19-51(20-4-1)79-83-84-80(85(79)57-21-5-2-6-22-57)52-37-35-50(36-38-52)66-46-56(55-40-43-65-63-28-12-18-34-74(63)82(76(65)49-55)71-31-15-9-25-60(71)61-26-10-16-32-72(61)82)47-68-67-45-53(41-44-77(67)86-78(66)68)54-39-42-64-62-27-11-17-33-73(62)81(75(64)48-54)69-29-13-7-23-58(69)59-24-8-14-30-70(59)81/h1-44,46-49,53,64,75H,45H2
InChIKeyDSOYSEFYACSYGG-UHFFFAOYSA-N
XLogP19.44
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.35
LogP ≤ 519.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole with MolForge

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Related Compounds

2-[7-(9,9'-spirobi[fluorene]-2-yl)spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
CID 123276399
2,4-diphenyl-6-[3-(4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 167644198
2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
3-[3-(8,9-dihydrodibenzofuran-4-yl)phenyl]-11-[4-methyl-3-[9-(2-methylphenyl)-4a,9a-dihydrofluoren-9-yl]phenyl]-6-[4-methyl-3-(9-phenylfluoren-9-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88905889
9-phenyl-2-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 149374093
3-(3-carbazol-9-ylphenyl)-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl-11-(9,9'-spirobi[fluorene]-2-yl)phenanthro[9,10-b]pyrazine
CID 88905893
7-[9-methyl-1-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)carbazol-3-yl]-N,N-diphenylspiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-amine
CID 145060191
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazole
CID 140922382
2,4-diphenyl-8-(9,9'-spirobi[fluorene]-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399102
2-naphthalen-2-yl-4-phenyl-6-[3-[2-[2-[4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-yl]phenyl]-1,3,5-triazine
CID 155442481
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 118507817
3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518677

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole?
The IUPAC name of 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole (CID 87172657) is 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole is C1=CC2c3ccccc3C3(c4ccccc4-c4ccccc43)C2C=C1C1C=Cc2oc3c(-c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc3c2C1.
What is the InChIKey of 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole?
The InChIKey is DSOYSEFYACSYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H53N3O/c1-3-19-51(20-4-1)79-83-84-80(85(79)57-21-5-2-6-22-57)52-37-35-50(36-38-52)66-46-56(55-40-43-65-63-28-12-18-34-74(63)82(76(65)49-55)71-31-15-9-25-60(71)61-26-10-16-32-72(61)82)47-68-67-45-53(41-44-77(67)86-78(66)68)54-39-42-64-62-27-11-17-33-73(62)81(75(64)48-54)69-29-13-7-23-58(69)59-24-8-14-30-70(59)81/h1-44,46-49,53,64,75H,45H2.
What are the key properties of 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole?
3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole has a molecular weight of 1096.35 g/mol, XLogP of 19.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5-[4-[8-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2-yl-2-(9,9'-spirobi[fluorene]-2-yl)-8,9-dihydrodibenzofuran-4-yl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 87172657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).