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

C37H26N4S — CID 147671803

IUPAC2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4s3)cc21
InChIInChI=1S/C37H26N4S/c1-37(2)29-16-10-9-15-27(29)28-19-17-26(21-30(28)37)36-38-31-20-18-25(22-32(31)42-36)35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyGNJOMSLCHCROKH-UHFFFAOYSA-N
MW558.71 g/mol
LogP9.46
Rot. Bonds4

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

2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole (PubChem CID 147671803) has the molecular formula C37H26N4S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
PubChem CID147671803
Molecular FormulaC37H26N4S
Molecular Weight558.71 g/mol
Exact Mass558.19
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4s3)cc21
InChIInChI=1S/C37H26N4S/c1-37(2)29-16-10-9-15-27(29)28-19-17-26(21-30(28)37)36-38-31-20-18-25(22-32(31)42-36)35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyGNJOMSLCHCROKH-UHFFFAOYSA-N
XLogP9.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
CID 118530501
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58273805
2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
CID 166582827
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740346
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-1,3,5-triazine
CID 118245468
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole (CID 147671803) is 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2ccc(-c3nc4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4s3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole?
The InChIKey is GNJOMSLCHCROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4S/c1-37(2)29-16-10-9-15-27(29)28-19-17-26(21-30(28)37)36-38-31-20-18-25(22-32(31)42-36)35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24/h3-22H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole?
2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole has a molecular weight of 558.71 g/mol, XLogP of 9.46, 4 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)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 147671803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).