4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile

C53H42N4S — CID 164818866

IUPAC4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cc(C6(c7ccc(C#N)cc7)C7CC8CC(C7)CC6C8)ccc45)n3)cc21
InChIInChI=1S/C53H42N4S/c1-52(2)45-11-7-6-10-41(45)42-19-14-35(27-46(42)52)50-55-49(34-8-4-3-5-9-34)56-51(57-50)36-15-20-43-44-21-18-38(29-48(44)58-47(43)28-36)53(37-16-12-31(30-54)13-17-37)39-23-32-22-33(25-39)26-40(53)24-32/h3-21,27-29,32-33,39-40H,22-26H2,1-2H3
InChIKeyRTCMJQAJAVXVNW-UHFFFAOYSA-N
MW767.01 g/mol
LogP13.16
Rot. Bonds5

About 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile

4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile (PubChem CID 164818866) has the molecular formula C53H42N4S and a molecular weight of 767.01 g/mol. Its IUPAC name is 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
PubChem CID164818866
Molecular FormulaC53H42N4S
Molecular Weight767.01 g/mol
Exact Mass766.31
IUPAC Name4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cc(C6(c7ccc(C#N)cc7)C7CC8CC(C7)CC6C8)ccc45)n3)cc21
InChIInChI=1S/C53H42N4S/c1-52(2)45-11-7-6-10-41(45)42-19-14-35(27-46(42)52)50-55-49(34-8-4-3-5-9-34)56-51(57-50)36-15-20-43-44-21-18-38(29-48(44)58-47(43)28-36)53(37-16-12-31(30-54)13-17-37)39-23-32-22-33(25-39)26-40(53)24-32/h3-21,27-29,32-33,39-40H,22-26H2,1-2H3
InChIKeyRTCMJQAJAVXVNW-UHFFFAOYSA-N
XLogP13.16
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[7-[2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]dibenzothiophen-3-yl]benzonitrile
CID 156576640
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
7-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene-3-carbonitrile
CID 168808563
4-[2-[4-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-adamantyl]benzonitrile
CID 164818654
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
CID 168834543
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
7-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421756
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
3-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-adamantyl]-9-phenylcarbazole
CID 155332158
5-[4-[4-[2-[7-(4-cyanophenyl)dibenzothiophen-1-yl]-1,3-difluoro-2-adamantyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 164818728

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile?
The IUPAC name of 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile (CID 164818866) is 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile.
What is the SMILES notation for 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile?
The canonical SMILES for 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cc(C6(c7ccc(C#N)cc7)C7CC8CC(C7)CC6C8)ccc45)n3)cc21.
What is the InChIKey of 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile?
The InChIKey is RTCMJQAJAVXVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N4S/c1-52(2)45-11-7-6-10-41(45)42-19-14-35(27-46(42)52)50-55-49(34-8-4-3-5-9-34)56-51(57-50)36-15-20-43-44-21-18-38(29-48(44)58-47(43)28-36)53(37-16-12-31(30-54)13-17-37)39-23-32-22-33(25-39)26-40(53)24-32/h3-21,27-29,32-33,39-40H,22-26H2,1-2H3.
What are the key properties of 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile?
4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile has a molecular weight of 767.01 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-adamantyl]benzonitrile is sourced from PubChem (CID 164818866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).