2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene

C56H78 — CID 155791402

IUPAC2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C56H78/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/h27-34,39-42H,7-26,35-38H2,1-6H3
InChIKeyPNCYNDWUPDKESM-UHFFFAOYSA-N
MW751.24 g/mol
LogP17.95
Rot. Bonds25

About 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene (PubChem CID 155791402) has the molecular formula C56H78 and a molecular weight of 751.24 g/mol. Its IUPAC name is 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene.

Molecular Properties

Compound Name2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
PubChem CID155791402
Molecular FormulaC56H78
Molecular Weight751.24 g/mol
Exact Mass750.61
IUPAC Name2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C56H78/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/h27-34,39-42H,7-26,35-38H2,1-6H3
InChIKeyPNCYNDWUPDKESM-UHFFFAOYSA-N
XLogP17.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.24
LogP ≤ 517.95
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-(9,9-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-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
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
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
CID 173488082
CID 173488082
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375

Frequently Asked Questions

What is the IUPAC name of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene?
The IUPAC name of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene (CID 155791402) is 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene.
What is the SMILES notation for 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene?
The canonical SMILES for 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene is CCCCCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)cc21.
What is the InChIKey of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene?
The InChIKey is PNCYNDWUPDKESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78/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/h27-34,39-42H,7-26,35-38H2,1-6H3.
What are the key properties of 2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene?
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene has a molecular weight of 751.24 g/mol, XLogP of 17.95, 25 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 is sourced from PubChem (CID 155791402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).