3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole

C61H46N4 — CID 147889742

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C61H46N4/c1-4-14-40(15-5-1)58-62-59(41-16-6-2-7-17-41)64-60(63-58)46-34-44(42-25-27-57-53(36-42)52-21-11-13-23-56(52)65(57)49-18-8-3-9-19-49)33-45(35-46)43-24-26-51-50-20-10-12-22-54(50)61(55(51)37-43)47-29-38-28-39(31-47)32-48(61)30-38/h1-27,33-39,47-48H,28-32H2
InChIKeyICASIULPOVVBND-UHFFFAOYSA-N
MW835.07 g/mol
LogP15.03
Rot. Bonds6

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole (PubChem CID 147889742) has the molecular formula C61H46N4 and a molecular weight of 835.07 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
PubChem CID147889742
Molecular FormulaC61H46N4
Molecular Weight835.07 g/mol
Exact Mass834.37
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C61H46N4/c1-4-14-40(15-5-1)58-62-59(41-16-6-2-7-17-41)64-60(63-58)46-34-44(42-25-27-57-53(36-42)52-21-11-13-23-56(52)65(57)49-18-8-3-9-19-49)33-45(35-46)43-24-26-51-50-20-10-12-22-54(50)61(55(51)37-43)47-29-38-28-39(31-47)32-48(61)30-38/h1-27,33-39,47-48H,28-32H2
InChIKeyICASIULPOVVBND-UHFFFAOYSA-N
XLogP15.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.07
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4-phenyl-6-[4-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166018010
9-[4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]phenyl]carbazole;2-[3-(9,9-diphenylfluoren-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 165077364
2'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)carbazole
CID 165027791
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole
CID 155332158
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165034164
9-phenyl-3-(4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-7'-yl-1,3,5-triazin-2-yl)carbazole
CID 167353778
3'-[10-(2,4-diphenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-3'-ylanthracen-9-yl)carbazole
CID 164972681

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole (CID 147889742) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)n2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole?
The InChIKey is ICASIULPOVVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N4/c1-4-14-40(15-5-1)58-62-59(41-16-6-2-7-17-41)64-60(63-58)46-34-44(42-25-27-57-53(36-42)52-21-11-13-23-56(52)65(57)49-18-8-3-9-19-49)33-45(35-46)43-24-26-51-50-20-10-12-22-54(50)61(55(51)37-43)47-29-38-28-39(31-47)32-48(61)30-38/h1-27,33-39,47-48H,28-32H2.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole has a molecular weight of 835.07 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole is sourced from PubChem (CID 147889742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).