3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol

C36H27N3S — CID 163751907

IUPAC3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(S)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C36H27N3S/c1-36(2)31-16-10-9-15-29(31)30-18-17-25(22-32(30)36)26-19-27(21-28(40)20-26)35-38-33(23-11-5-3-6-12-23)37-34(39-35)24-13-7-4-8-14-24/h3-22,40H,1-2H3
InChIKeyLQRQSRYXJFMATD-UHFFFAOYSA-N
MW533.70 g/mol
LogP9.13
Rot. Bonds4

About 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol

3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol (PubChem CID 163751907) has the molecular formula C36H27N3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol.

Molecular Properties

Compound Name3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol
PubChem CID163751907
Molecular FormulaC36H27N3S
Molecular Weight533.70 g/mol
Exact Mass533.19
IUPAC Name3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(S)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C36H27N3S/c1-36(2)31-16-10-9-15-29(31)30-18-17-25(22-32(30)36)26-19-27(21-28(40)20-26)35-38-33(23-11-5-3-6-12-23)37-34(39-35)24-13-7-4-8-14-24/h3-22,40H,1-2H3
InChIKeyLQRQSRYXJFMATD-UHFFFAOYSA-N
XLogP9.13
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-(9,9-dimethylfluoren-2-yl)-5-methylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 145334226
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-bis[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 158233216
bis(2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine);2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161026217
9-[3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 67678526
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 162132330
2-(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 153302646

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol?
The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol (CID 163751907) is 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol.
What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol?
The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol is CC1(C)c2ccccc2-c2ccc(-c3cc(S)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol?
The InChIKey is LQRQSRYXJFMATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3S/c1-36(2)31-16-10-9-15-29(31)30-18-17-25(22-32(30)36)26-19-27(21-28(40)20-26)35-38-33(23-11-5-3-6-12-23)37-34(39-35)24-13-7-4-8-14-24/h3-22,40H,1-2H3.
What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol?
3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol has a molecular weight of 533.70 g/mol, XLogP of 9.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzenethiol is sourced from PubChem (CID 163751907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).