2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine

C56H45N3 — CID 167353637

IUPAC2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7c-6ccc6ccccc76)C6CC7CC(C6)CC5C7)n4)cc3)cc21
InChIInChI=1S/C56H45N3/c1-55(2)48-15-9-8-14-44(48)45-23-21-39(31-49(45)55)35-16-18-38(19-17-35)53-57-52(37-11-4-3-5-12-37)58-54(59-53)40-22-24-46-47-25-20-36-10-6-7-13-43(36)51(47)56(50(46)32-40)41-27-33-26-34(29-41)30-42(56)28-33/h3-25,31-34,41-42H,26-30H2,1-2H3
InChIKeySVKSSMNMINHKFT-UHFFFAOYSA-N
MW760.00 g/mol
LogP13.72
Rot. Bonds4

About 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine

2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine (PubChem CID 167353637) has the molecular formula C56H45N3 and a molecular weight of 760.00 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
PubChem CID167353637
Molecular FormulaC56H45N3
Molecular Weight760.00 g/mol
Exact Mass759.36
IUPAC Name2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7c-6ccc6ccccc76)C6CC7CC(C6)CC5C7)n4)cc3)cc21
InChIInChI=1S/C56H45N3/c1-55(2)48-15-9-8-14-44(48)45-23-21-39(31-49(45)55)35-16-18-38(19-17-35)53-57-52(37-11-4-3-5-12-37)58-54(59-53)40-22-24-46-47-25-20-36-10-6-7-13-43(36)51(47)56(50(46)32-40)41-27-33-26-34(29-41)30-42(56)28-33/h3-25,31-34,41-42H,26-30H2,1-2H3
InChIKeySVKSSMNMINHKFT-UHFFFAOYSA-N
XLogP13.72
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
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-dibenzofuran-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353756
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-2'-yl-1,3,5-triazine
CID 156561346
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 162504612
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)C5(c7c-6ccc6ccccc76)C6CC7CC(C6)CC5C7)n4)cc3)cc21.
What is the InChIKey of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The InChIKey is SVKSSMNMINHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3/c1-55(2)48-15-9-8-14-44(48)45-23-21-39(31-49(45)55)35-16-18-38(19-17-35)53-57-52(37-11-4-3-5-12-37)58-54(59-53)40-22-24-46-47-25-20-36-10-6-7-13-43(36)51(47)56(50(46)32-40)41-27-33-26-34(29-41)30-42(56)28-33/h3-25,31-34,41-42H,26-30H2,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine has a molecular weight of 760.00 g/mol, XLogP of 13.72, 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-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine is sourced from PubChem (CID 167353637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).