2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene

C48H46Br2F6 — CID 88552422

IUPAC2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCCC(F)(F)F)CCCC(F)(F)F)cc1
InChIInChI=1S/C48H46Br2F6/c1-43(2,3)29-9-13-31(14-10-29)48(32-15-11-30(12-16-32)44(4,5)6)41-26-34(50)18-20-36(41)38-27-40-37(28-42(38)48)35-19-17-33(49)25-39(35)45(40,21-7-23-46(51,52)53)22-8-24-47(54,55)56/h9-20,25-28H,7-8,21-24H2,1-6H3
InChIKeyVIRBRZCNDADQOG-UHFFFAOYSA-N
MW896.69 g/mol
LogP15.90
Rot. Bonds8

About 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene

2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene (PubChem CID 88552422) has the molecular formula C48H46Br2F6 and a molecular weight of 896.69 g/mol. Its IUPAC name is 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene.

Molecular Properties

Compound Name2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene
PubChem CID88552422
Molecular FormulaC48H46Br2F6
Molecular Weight896.69 g/mol
Exact Mass894.19
IUPAC Name2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCCC(F)(F)F)CCCC(F)(F)F)cc1
InChIInChI=1S/C48H46Br2F6/c1-43(2,3)29-9-13-31(14-10-29)48(32-15-11-30(12-16-32)44(4,5)6)41-26-34(50)18-20-36(41)38-27-40-37(28-42(38)48)35-19-17-33(49)25-39(35)45(40,21-7-23-46(51,52)53)22-8-24-47(54,55)56/h9-20,25-28H,7-8,21-24H2,1-6H3
InChIKeyVIRBRZCNDADQOG-UHFFFAOYSA-N
XLogP15.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.69
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene?
The IUPAC name of 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene (CID 88552422) is 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene.
What is the SMILES notation for 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene?
The canonical SMILES for 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCCC(F)(F)F)CCCC(F)(F)F)cc1.
What is the InChIKey of 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene?
The InChIKey is VIRBRZCNDADQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Br2F6/c1-43(2,3)29-9-13-31(14-10-29)48(32-15-11-30(12-16-32)44(4,5)6)41-26-34(50)18-20-36(41)38-27-40-37(28-42(38)48)35-19-17-33(49)25-39(35)45(40,21-7-23-46(51,52)53)22-8-24-47(54,55)56/h9-20,25-28H,7-8,21-24H2,1-6H3.
What are the key properties of 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene?
2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene has a molecular weight of 896.69 g/mol, XLogP of 15.90, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene is sourced from PubChem (CID 88552422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).