2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C35H32Cl12N6 — CID 142638991

IUPAC2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)ccc2-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc21
InChIInChI=1S/C35H32Cl12N6/c1-3-5-7-9-15-31(16-10-8-6-4-2)23-17-19(25-48-27(32(36,37)38)52-28(49-25)33(39,40)41)11-13-21(23)22-14-12-20(18-24(22)31)26-50-29(34(42,43)44)53-30(51-26)35(45,46)47/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyXQANPSLDMIMGDS-UHFFFAOYSA-N
MW962.12 g/mol
LogP14.90
Rot. Bonds12

About 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 142638991) has the molecular formula C35H32Cl12N6 and a molecular weight of 962.12 g/mol. Its IUPAC name is 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID142638991
Molecular FormulaC35H32Cl12N6
Molecular Weight962.12 g/mol
Exact Mass955.90
IUPAC Name2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCCCCCCC1(CCCCCC)c2cc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)ccc2-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc21
InChIInChI=1S/C35H32Cl12N6/c1-3-5-7-9-15-31(16-10-8-6-4-2)23-17-19(25-48-27(32(36,37)38)52-28(49-25)33(39,40)41)11-13-21(23)22-14-12-20(18-24(22)31)26-50-29(34(42,43)44)53-30(51-26)35(45,46)47/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyXQANPSLDMIMGDS-UHFFFAOYSA-N
XLogP14.90
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.12
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
9-[7-[4,6-bis[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-3,6-ditert-butylcarbazole
CID 132570017
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
CID 101423085
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
chloro-[7-[chloro(dimethyl)silyl]-9,9-dihexylfluoren-2-yl]-dimethylsilane
CID 132918715
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 142638991) is 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is CCCCCCC1(CCCCCC)c2cc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)ccc2-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc21.
What is the InChIKey of 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is XQANPSLDMIMGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl12N6/c1-3-5-7-9-15-31(16-10-8-6-4-2)23-17-19(25-48-27(32(36,37)38)52-28(49-25)33(39,40)41)11-13-21(23)22-14-12-20(18-24(22)31)26-50-29(34(42,43)44)53-30(51-26)35(45,46)47/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 962.12 g/mol, XLogP of 14.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 142638991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).