2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene

C34H42Br2 — CID 90191586

IUPAC2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)c1
InChIInChI=1S/C34H42Br2/c1-6-8-10-12-14-25-18-26(15-13-11-9-7-2)20-27(19-25)34(5)30-21-32(35)23(3)16-28(30)29-17-24(4)33(36)22-31(29)34/h16-22H,6-15H2,1-5H3
InChIKeyNREFGTUMJVBVII-UHFFFAOYSA-N
MW610.52 g/mol
LogP11.41
Rot. Bonds11

About 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene

2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene (PubChem CID 90191586) has the molecular formula C34H42Br2 and a molecular weight of 610.52 g/mol. Its IUPAC name is 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene.

Molecular Properties

Compound Name2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
PubChem CID90191586
Molecular FormulaC34H42Br2
Molecular Weight610.52 g/mol
Exact Mass608.17
IUPAC Name2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)c1
InChIInChI=1S/C34H42Br2/c1-6-8-10-12-14-25-18-26(15-13-11-9-7-2)20-27(19-25)34(5)30-21-32(35)23(3)16-28(30)29-17-24(4)33(36)22-31(29)34/h16-22H,6-15H2,1-5H3
InChIKeyNREFGTUMJVBVII-UHFFFAOYSA-N
XLogP11.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 511.41
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-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90270791
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
CID 158673477
CID 158673477
2-[9-(3-hexyl-5-methylphenyl)-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123351004
5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
CID 122679741
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
9-(3,5-dihexylphenyl)-9-hex-5-enyl-2,3,6,7-tetramethylfluorene
CID 140798164
1-bromo-3,5-dihexylbenzene;2,7-dibromo-3,6-diethylfluoren-9-one;2,7-dibromo-9-(3,5-dihexylphenyl)-3,6-diethylfluoren-9-ol
CID 158018153
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9-(3,5-dimethylphenyl)-9-methylfluorene-2,7-diamine
CID 134392992
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-bromo-9-(3,5-dihexylphenyl)fluoren-9-ol
CID 174692034
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene?
The IUPAC name of 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene (CID 90191586) is 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene.
What is the SMILES notation for 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene?
The canonical SMILES for 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene is CCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)c1.
What is the InChIKey of 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene?
The InChIKey is NREFGTUMJVBVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Br2/c1-6-8-10-12-14-25-18-26(15-13-11-9-7-2)20-27(19-25)34(5)30-21-32(35)23(3)16-28(30)29-17-24(4)33(36)22-31(29)34/h16-22H,6-15H2,1-5H3.
What are the key properties of 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene?
2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene has a molecular weight of 610.52 g/mol, XLogP of 11.41, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene is sourced from PubChem (CID 90191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).