3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole

C52H44N4 — CID 155332158

IUPAC3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(C4(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)C5CC6CC(C5)CC4C6)n3)cc21
InChIInChI=1S/C52H44N4/c1-51(2)44-19-11-9-17-40(44)41-23-21-35(30-45(41)51)49-53-48(34-13-5-3-6-14-34)54-50(55-49)52(37-26-32-25-33(28-37)29-38(52)27-32)36-22-24-47-43(31-36)42-18-10-12-20-46(42)56(47)39-15-7-4-8-16-39/h3-24,30-33,37-38H,25-29H2,1-2H3
InChIKeyKJACIXDIXUMQLE-UHFFFAOYSA-N
MW724.95 g/mol
LogP12.35
Rot. Bonds5

About 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole

3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole (PubChem CID 155332158) has the molecular formula C52H44N4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole
PubChem CID155332158
Molecular FormulaC52H44N4
Molecular Weight724.95 g/mol
Exact Mass724.36
IUPAC Name3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(C4(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)C5CC6CC(C5)CC4C6)n3)cc21
InChIInChI=1S/C52H44N4/c1-51(2)44-19-11-9-17-40(44)41-23-21-35(30-45(41)51)49-53-48(34-13-5-3-6-14-34)54-50(55-49)52(37-26-32-25-33(28-37)29-38(52)27-32)36-22-24-47-43(31-36)42-18-10-12-20-46(42)56(47)39-15-7-4-8-16-39/h3-24,30-33,37-38H,25-29H2,1-2H3
InChIKeyKJACIXDIXUMQLE-UHFFFAOYSA-N
XLogP12.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
3-carbazol-9-yl-9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147106335
9-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 158012983
3-[4-[4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-spiro[adamantane-2,9'-fluorene]-4'-yl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 156561672
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
3-(9,9-dimethylfluoren-2-yl)-9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 145327687
2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole;5,9-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 157062931
9-[4-[4-(11',11'-dimethylspiro[adamantane-2,12'-indeno[2,1-a]fluorene]-1'-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylcarbazole
CID 168834892
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-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
3-[4-(3-carbazol-9-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-9-phenylcarbazole
CID 67678402
6-(9,9-dimethylfluoren-2-yl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 145327666

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole?
The IUPAC name of 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole (CID 155332158) is 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole?
The canonical SMILES for 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(C4(c5ccc6c(c5)c5ccccc5n6-c5ccccc5)C5CC6CC(C5)CC4C6)n3)cc21.
What is the InChIKey of 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole?
The InChIKey is KJACIXDIXUMQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4/c1-51(2)44-19-11-9-17-40(44)41-23-21-35(30-45(41)51)49-53-48(34-13-5-3-6-14-34)54-50(55-49)52(37-26-32-25-33(28-37)29-38(52)27-32)36-22-24-47-43(31-36)42-18-10-12-20-46(42)56(47)39-15-7-4-8-16-39/h3-24,30-33,37-38H,25-29H2,1-2H3.
What are the key properties of 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole?
3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole has a molecular weight of 724.95 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole is sourced from PubChem (CID 155332158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).