2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene

C53H49BrF18 — CID 161366573

IUPAC2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C45H46F12.C8H3BrF6/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)39-25-29(31-21-33(42(46,47)48)27-34(22-31)43(49,50)51)15-17-37(39)38-18-16-30(26-40(38)41)32-23-35(44(52,53)54)28-36(24-32)45(55,56)57;9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h15-18,21-28H,3-14,19-20H2,1-2H3;1-3H
InChIKeyVPWVCDPKQOOABK-UHFFFAOYSA-N
MW1107.84 g/mol
LogP21.35
Rot. Bonds16

About 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene

2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene (PubChem CID 161366573) has the molecular formula C53H49BrF18 and a molecular weight of 1107.84 g/mol. Its IUPAC name is 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene
PubChem CID161366573
Molecular FormulaC53H49BrF18
Molecular Weight1107.84 g/mol
Exact Mass1106.27
IUPAC Name2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C45H46F12.C8H3BrF6/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)39-25-29(31-21-33(42(46,47)48)27-34(22-31)43(49,50)51)15-17-37(39)38-18-16-30(26-40(38)41)32-23-35(44(52,53)54)28-36(24-32)45(55,56)57;9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h15-18,21-28H,3-14,19-20H2,1-2H3;1-3H
InChIKeyVPWVCDPKQOOABK-UHFFFAOYSA-N
XLogP21.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.84
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
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
2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-[7-(3,5-difluorophenyl)-9,9-dioctylfluoren-2-yl]-5-[7-[3-fluoro-5-(trifluoromethyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-1,3,4-oxadiazole
CID 140522964
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene (CID 161366573) is 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene?
The InChIKey is VPWVCDPKQOOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F12.C8H3BrF6/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)39-25-29(31-21-33(42(46,47)48)27-34(22-31)43(49,50)51)15-17-37(39)38-18-16-30(26-40(38)41)32-23-35(44(52,53)54)28-36(24-32)45(55,56)57;9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h15-18,21-28H,3-14,19-20H2,1-2H3;1-3H.
What are the key properties of 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene?
2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene has a molecular weight of 1107.84 g/mol, XLogP of 21.35, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 161366573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).