2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine

C45H33N3OS — CID 147294329

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C(C)(C)c4ccc6sc7ccccc7c6c4O5)n3)cc21
InChIInChI=1S/C45H33N3OS/c1-44(2)32-16-10-8-14-29(32)30-20-18-27(24-34(30)44)42-46-41(26-12-6-5-7-13-26)47-43(48-42)28-19-22-36-35(25-28)45(3,4)33-21-23-38-39(40(33)49-36)31-15-9-11-17-37(31)50-38/h5-25H,1-4H3
InChIKeyCUUVFMCNPIPHTB-UHFFFAOYSA-N
MW663.85 g/mol
LogP11.98
Rot. Bonds3

About 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine (PubChem CID 147294329) has the molecular formula C45H33N3OS and a molecular weight of 663.85 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine
PubChem CID147294329
Molecular FormulaC45H33N3OS
Molecular Weight663.85 g/mol
Exact Mass663.23
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C(C)(C)c4ccc6sc7ccccc7c6c4O5)n3)cc21
InChIInChI=1S/C45H33N3OS/c1-44(2)32-16-10-8-14-29(32)30-20-18-27(24-34(30)44)42-46-41(26-12-6-5-7-13-26)47-43(48-42)28-19-22-36-35(25-28)45(3,4)33-21-23-38-39(40(33)49-36)31-15-9-11-17-37(31)50-38/h5-25H,1-4H3
InChIKeyCUUVFMCNPIPHTB-UHFFFAOYSA-N
XLogP11.98
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468
2-(1-dibenzothiophen-1-yldibenzofuran-3-yl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 162775350
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(6-phenylnaphtho[3,2-b][1]benzothiol-11-yl)phenyl]-1,3,5-triazine
CID 162712592
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
1-dibenzothiophen-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 163668654
2-dibenzothiophen-1-yl-4-[8-[4-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153369475
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002602

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine (CID 147294329) is 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C(C)(C)c4ccc6sc7ccccc7c6c4O5)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is CUUVFMCNPIPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3OS/c1-44(2)32-16-10-8-14-29(32)30-20-18-27(24-34(30)44)42-46-41(26-12-6-5-7-13-26)47-43(48-42)28-19-22-36-35(25-28)45(3,4)33-21-23-38-39(40(33)49-36)31-15-9-11-17-37(31)50-38/h5-25H,1-4H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 663.85 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 147294329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).