2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene

C79H108 — CID 159194802

IUPAC2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
SMILESCCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21.CCCCCCCCC1c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C56H78.C23H30/c1-7-11-15-18-21-24-36-55(35-14-10-4)51-39-43(5)27-31-47(51)49-33-29-45(41-53(49)55)46-30-34-50-48-32-28-44(6)40-52(48)56(54(50)42-46,37-25-22-19-16-12-8-2)38-26-23-20-17-13-9-3;1-4-5-6-7-8-9-10-19-22-15-17(2)11-13-20(22)21-14-12-18(3)16-23(19)21/h27-34,39-42H,7-26,35-38H2,1-6H3;11-16,19H,4-10H2,1-3H3
InChIKeyKONJUHRSJHFFMD-UHFFFAOYSA-N
MW1057.73 g/mol
LogP25.11
Rot. Bonds32

About 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene (PubChem CID 159194802) has the molecular formula C79H108 and a molecular weight of 1057.73 g/mol. Its IUPAC name is 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene.

Molecular Properties

Compound Name2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
PubChem CID159194802
Molecular FormulaC79H108
Molecular Weight1057.73 g/mol
Exact Mass1056.85
IUPAC Name2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
SMILESCCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21.CCCCCCCCC1c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C56H78.C23H30/c1-7-11-15-18-21-24-36-55(35-14-10-4)51-39-43(5)27-31-47(51)49-33-29-45(41-53(49)55)46-30-34-50-48-32-28-44(6)40-52(48)56(54(50)42-46,37-25-22-19-16-12-8-2)38-26-23-20-17-13-9-3;1-4-5-6-7-8-9-10-19-22-15-17(2)11-13-20(22)21-14-12-18(3)16-23(19)21/h27-34,39-42H,7-26,35-38H2,1-6H3;11-16,19H,4-10H2,1-3H3
InChIKeyKONJUHRSJHFFMD-UHFFFAOYSA-N
XLogP25.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.73
LogP ≤ 525.11
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-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
N'-[5-[9-[5-[bis[3-(dimethylamino)propyl]amino]pentyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]pentyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 121289267
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2-methyl-7-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 148971086
CID 173488082
CID 173488082
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624

Frequently Asked Questions

What is the IUPAC name of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene?
The IUPAC name of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene (CID 159194802) is 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene.
What is the SMILES notation for 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene?
The canonical SMILES for 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene is CCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21.CCCCCCCCC1c2cc(C)ccc2-c2ccc(C)cc21.
What is the InChIKey of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene?
The InChIKey is KONJUHRSJHFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78.C23H30/c1-7-11-15-18-21-24-36-55(35-14-10-4)51-39-43(5)27-31-47(51)49-33-29-45(41-53(49)55)46-30-34-50-48-32-28-44(6)40-52(48)56(54(50)42-46,37-25-22-19-16-12-8-2)38-26-23-20-17-13-9-3;1-4-5-6-7-8-9-10-19-22-15-17(2)11-13-20(22)21-14-12-18(3)16-23(19)21/h27-34,39-42H,7-26,35-38H2,1-6H3;11-16,19H,4-10H2,1-3H3.
What are the key properties of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene?
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene has a molecular weight of 1057.73 g/mol, XLogP of 25.11, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene is sourced from PubChem (CID 159194802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).