6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene

C48H52Br2 — CID 66603450

IUPAC6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C48H52Br2/c1-3-5-7-9-11-17-31-47(32-18-12-10-8-6-4-2)43-21-15-13-19-39(43)41-34-46-42(33-45(41)47)40-20-14-16-22-44(40)48(46,35-23-27-37(49)28-24-35)36-25-29-38(50)30-26-36/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3
InChIKeySPYBDWWWIHNWRD-UHFFFAOYSA-N
MW788.75 g/mol
LogP15.34
Rot. Bonds16

About 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene

6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene (PubChem CID 66603450) has the molecular formula C48H52Br2 and a molecular weight of 788.75 g/mol. Its IUPAC name is 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene.

Molecular Properties

Compound Name6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
PubChem CID66603450
Molecular FormulaC48H52Br2
Molecular Weight788.75 g/mol
Exact Mass786.24
IUPAC Name6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C48H52Br2/c1-3-5-7-9-11-17-31-47(32-18-12-10-8-6-4-2)43-21-15-13-19-39(43)41-34-46-42(33-45(41)47)40-20-14-16-22-44(40)48(46,35-23-27-37(49)28-24-35)36-25-29-38(50)30-26-36/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3
InChIKeySPYBDWWWIHNWRD-UHFFFAOYSA-N
XLogP15.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.75
LogP ≤ 515.34
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-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
CID 58544536
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6,6,12,12-tetraoctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane
CID 157150086
CID 88915068
CID 88915068
12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
CID 91152165
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene?
The IUPAC name of 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene (CID 66603450) is 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene.
What is the SMILES notation for 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene?
The canonical SMILES for 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene?
The InChIKey is SPYBDWWWIHNWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Br2/c1-3-5-7-9-11-17-31-47(32-18-12-10-8-6-4-2)43-21-15-13-19-39(43)41-34-46-42(33-45(41)47)40-20-14-16-22-44(40)48(46,35-23-27-37(49)28-24-35)36-25-29-38(50)30-26-36/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3.
What are the key properties of 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene?
6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene has a molecular weight of 788.75 g/mol, XLogP of 15.34, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene is sourced from PubChem (CID 66603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).