7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine

C39H36N2S — CID 140935185

IUPAC7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3C)c3c(C)cccc3C)cc21
InChIInChI=1S/C39H36N2S/c1-6-39(7-2)32-23-28(38-40-34-16-9-11-18-36(34)42-38)19-21-30(32)31-22-20-29(24-33(31)39)41(35-17-10-8-13-25(35)3)37-26(4)14-12-15-27(37)5/h8-24H,6-7H2,1-5H3
InChIKeyUVTIQFYMBYYXOV-UHFFFAOYSA-N
MW564.80 g/mol
LogP11.44
Rot. Bonds6

About 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine

7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine (PubChem CID 140935185) has the molecular formula C39H36N2S and a molecular weight of 564.80 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine
PubChem CID140935185
Molecular FormulaC39H36N2S
Molecular Weight564.80 g/mol
Exact Mass564.26
IUPAC Name7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3C)c3c(C)cccc3C)cc21
InChIInChI=1S/C39H36N2S/c1-6-39(7-2)32-23-28(38-40-34-16-9-11-18-36(34)42-38)19-21-30(32)31-22-20-29(24-33(31)39)41(35-17-10-8-13-25(35)3)37-26(4)14-12-15-27(37)5/h8-24H,6-7H2,1-5H3
InChIKeyUVTIQFYMBYYXOV-UHFFFAOYSA-N
XLogP11.44
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-amine
CID 18368918
2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
CID 135336264
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
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
7-[7-[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9,9-diethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 118424877
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
7-[5-[4-[3-[4-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]phenyl]pyrido[2,3-b]pyrazin-2-yl]phenyl]thiophen-2-yl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 101215400
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine (CID 140935185) is 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine is CCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N(c3ccccc3C)c3c(C)cccc3C)cc21.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine?
The InChIKey is UVTIQFYMBYYXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2S/c1-6-39(7-2)32-23-28(38-40-34-16-9-11-18-36(34)42-38)19-21-30(32)31-22-20-29(24-33(31)39)41(35-17-10-8-13-25(35)3)37-26(4)14-12-15-27(37)5/h8-24H,6-7H2,1-5H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine?
7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine has a molecular weight of 564.80 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-9,9-diethyl-N-(2-methylphenyl)fluoren-2-amine is sourced from PubChem (CID 140935185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).