2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine

C52H43N3 — CID 156561346

IUPAC2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)n4)cc3)c21
InChIInChI=1S/C52H43N3/c1-51(2)44-17-8-6-14-41(44)43-16-10-15-39(47(43)51)33-19-21-35(22-20-33)49-53-48(34-11-4-3-5-12-34)54-50(55-49)36-23-24-42-40-13-7-9-18-45(40)52(46(42)30-36)37-26-31-25-32(28-37)29-38(52)27-31/h3-24,30-32,37-38H,25-29H2,1-2H3
InChIKeyRIRFODPRPAZSMO-UHFFFAOYSA-N
MW709.94 g/mol
LogP12.57
Rot. Bonds4

About 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine

2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine (PubChem CID 156561346) has the molecular formula C52H43N3 and a molecular weight of 709.94 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
PubChem CID156561346
Molecular FormulaC52H43N3
Molecular Weight709.94 g/mol
Exact Mass709.35
IUPAC Name2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)n4)cc3)c21
InChIInChI=1S/C52H43N3/c1-51(2)44-17-8-6-14-41(44)43-16-10-15-39(47(43)51)33-19-21-35(22-20-33)49-53-48(34-11-4-3-5-12-34)54-50(55-49)36-23-24-42-40-13-7-9-18-45(40)52(46(42)30-36)37-26-31-25-32(28-37)29-38(52)27-31/h3-24,30-32,37-38H,25-29H2,1-2H3
InChIKeyRIRFODPRPAZSMO-UHFFFAOYSA-N
XLogP12.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168803520
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168834362
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-[4-[5'-(9,9-dimethylfluoren-1-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]quinoline
CID 168803595
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-spiro[adamantane-2,9'-fluorene]-2'-yl-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-spiro[adamantane-2,9'-fluorene]-2'-yl-2-pyridinyl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylpyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 165101737
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330
2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
CID 166017987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine (CID 156561346) is 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7ccccc7-6)C6CC7CC(C6)CC5C7)n4)cc3)c21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine?
The InChIKey is RIRFODPRPAZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N3/c1-51(2)44-17-8-6-14-41(44)43-16-10-15-39(47(43)51)33-19-21-35(22-20-33)49-53-48(34-11-4-3-5-12-34)54-50(55-49)36-23-24-42-40-13-7-9-18-45(40)52(46(42)30-36)37-26-31-25-32(28-37)29-38(52)27-31/h3-24,30-32,37-38H,25-29H2,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine?
2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine has a molecular weight of 709.94 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 156561346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).