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

C70H87Br5O2 — CID 158018153

IUPAC1-bromo-3,5-dihexylbenzene;2,7-dibromo-3,6-diethylfluoren-9-one;2,7-dibromo-9-(3,5-dihexylphenyl)-3,6-diethylfluoren-9-ol
SMILESCCCCCCc1cc(Br)cc(CCCCCC)c1.CCCCCCc1cc(CCCCCC)cc(C2(O)c3cc(Br)c(CC)cc3-c3cc(CC)c(Br)cc32)c1.CCc1cc2c(cc1Br)C(=O)c1cc(Br)c(CC)cc1-2
InChIInChI=1S/C35H44Br2O.C18H29Br.C17H14Br2O/c1-5-9-11-13-15-24-17-25(16-14-12-10-6-2)19-28(18-24)35(38)31-22-33(36)26(7-3)20-29(31)30-21-27(8-4)34(37)23-32(30)35;1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2;1-3-9-5-11-12-6-10(4-2)16(19)8-14(12)17(20)13(11)7-15(9)18/h17-23,38H,5-16H2,1-4H3;13-15H,3-12H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyFFSQIVJLMXYKDF-UHFFFAOYSA-N
MW1359.98 g/mol
LogP23.09
Rot. Bonds25

About 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

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 (PubChem CID 158018153) has the molecular formula C70H87Br5O2 and a molecular weight of 1359.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-bromo-3,5-dihexylbenzene;2,7-dibromo-3,6-diethylfluoren-9-one;2,7-dibromo-9-(3,5-dihexylphenyl)-3,6-diethylfluoren-9-ol
PubChem CID158018153
Molecular FormulaC70H87Br5O2
Molecular Weight1359.98 g/mol
Exact Mass1354.26
IUPAC Name1-bromo-3,5-dihexylbenzene;2,7-dibromo-3,6-diethylfluoren-9-one;2,7-dibromo-9-(3,5-dihexylphenyl)-3,6-diethylfluoren-9-ol
SMILESCCCCCCc1cc(Br)cc(CCCCCC)c1.CCCCCCc1cc(CCCCCC)cc(C2(O)c3cc(Br)c(CC)cc3-c3cc(CC)c(Br)cc32)c1.CCc1cc2c(cc1Br)C(=O)c1cc(Br)c(CC)cc1-2
InChIInChI=1S/C35H44Br2O.C18H29Br.C17H14Br2O/c1-5-9-11-13-15-24-17-25(16-14-12-10-6-2)19-28(18-24)35(38)31-22-33(36)26(7-3)20-29(31)30-21-27(8-4)34(37)23-32(30)35;1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2;1-3-9-5-11-12-6-10(4-2)16(19)8-14(12)17(20)13(11)7-15(9)18/h17-23,38H,5-16H2,1-4H3;13-15H,3-12H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyFFSQIVJLMXYKDF-UHFFFAOYSA-N
XLogP23.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.98
LogP ≤ 523.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
1-bromo-9-(3,5-dihexylphenyl)fluoren-9-ol
CID 174692034
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
CID 158673477
CID 158673477
3-bromo-5-hexylbenzenethiol
CID 150358824
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-(3,5-dihexylphenyl)acetate
CID 140700736
2,6-diethyl-4-pentylphenol
CID 66879488
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(Br)cc(CCCCCC)c1.CCCCCCc1cc(CCCCCC)cc(C2(O)c3cc(Br)c(CC)cc3-c3cc(CC)c(Br)cc32)c1.CCc1cc2c(cc1Br)C(=O)c1cc(Br)c(CC)cc1-2.
What is the InChIKey of 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?
The InChIKey is FFSQIVJLMXYKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Br2O.C18H29Br.C17H14Br2O/c1-5-9-11-13-15-24-17-25(16-14-12-10-6-2)19-28(18-24)35(38)31-22-33(36)26(7-3)20-29(31)30-21-27(8-4)34(37)23-32(30)35;1-3-5-7-9-11-16-13-17(15-18(19)14-16)12-10-8-6-4-2;1-3-9-5-11-12-6-10(4-2)16(19)8-14(12)17(20)13(11)7-15(9)18/h17-23,38H,5-16H2,1-4H3;13-15H,3-12H2,1-2H3;5-8H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1359.98 g/mol, XLogP of 23.09, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158018153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).