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

C58H47N3 — CID 168834362

IUPAC2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc3c(c21)-c1ccccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H47N3/c1-57(2)48-19-11-9-17-45(48)51-47(34-50-52(53(51)57)46-18-10-12-20-49(46)58(50)43-30-35-29-36(32-43)33-44(58)31-35)39-23-27-42(28-24-39)56-60-54(40-15-7-4-8-16-40)59-55(61-56)41-25-21-38(22-26-41)37-13-5-3-6-14-37/h3-28,34-36,43-44H,29-33H2,1-2H3
InChIKeyBGGAGLISTYEWDE-UHFFFAOYSA-N
MW786.03 g/mol
LogP14.24
Rot. Bonds5

About 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

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 (PubChem CID 168834362) has the molecular formula C58H47N3 and a molecular weight of 786.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID168834362
Molecular FormulaC58H47N3
Molecular Weight786.03 g/mol
Exact Mass785.38
IUPAC Name2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc3c(c21)-c1ccccc1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H47N3/c1-57(2)48-19-11-9-17-45(48)51-47(34-50-52(53(51)57)46-18-10-12-20-49(46)58(50)43-30-35-29-36(32-43)33-44(58)31-35)39-23-27-42(28-24-39)56-60-54(40-15-7-4-8-16-40)59-55(61-56)41-25-21-38(22-26-41)37-13-5-3-6-14-37/h3-28,34-36,43-44H,29-33H2,1-2H3
InChIKeyBGGAGLISTYEWDE-UHFFFAOYSA-N
XLogP14.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[4-[5'-[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
CID 164819010
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
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
CID 164819047
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-[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-phenyl-4-(4-phenylphenyl)-6-(7-spiro[adamantane-2,11'-benzo[a]fluorene]-6'-ylnaphthalen-2-yl)-1,3,5-triazine
CID 167353889
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
CID 165103822
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc3c(c21)-c1ccccc1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 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?
The InChIKey is BGGAGLISTYEWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47N3/c1-57(2)48-19-11-9-17-45(48)51-47(34-50-52(53(51)57)46-18-10-12-20-49(46)58(50)43-30-35-29-36(32-43)33-44(58)31-35)39-23-27-42(28-24-39)56-60-54(40-15-7-4-8-16-40)59-55(61-56)41-25-21-38(22-26-41)37-13-5-3-6-14-37/h3-28,34-36,43-44H,29-33H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 786.03 g/mol, XLogP of 14.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168834362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).