2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene

C60H88 — CID 162081308

IUPAC2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H46.C29H42/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29/h17-20,23-24H,5-16,21-22H2,1-4H3;13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeyZCJNMAKPIMEHTQ-UHFFFAOYSA-N
MW809.36 g/mol
LogP19.53
Rot. Bonds28

About 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene

2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene (PubChem CID 162081308) has the molecular formula C60H88 and a molecular weight of 809.36 g/mol. Its IUPAC name is 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene.

Molecular Properties

Compound Name2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
PubChem CID162081308
Molecular FormulaC60H88
Molecular Weight809.36 g/mol
Exact Mass808.69
IUPAC Name2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H46.C29H42/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29/h17-20,23-24H,5-16,21-22H2,1-4H3;13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeyZCJNMAKPIMEHTQ-UHFFFAOYSA-N
XLogP19.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.36
LogP ≤ 519.53
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
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
CID 173488082
CID 173488082
2-bromo-9,9-dihexylfluorene
CID 18674600
carbanide;2-(9,9-dihexylfluoren-2-yl)-4-methylphenol;titanium(3+)
CID 59270117
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
tributyl-(7-methyl-9,9-dioctylfluoren-2-yl)stannane
CID 158683961

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene?
The IUPAC name of 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene (CID 162081308) is 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene.
What is the SMILES notation for 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene?
The canonical SMILES for 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.
What is the InChIKey of 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene?
The InChIKey is ZCJNMAKPIMEHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46.C29H42/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29/h17-20,23-24H,5-16,21-22H2,1-4H3;13-16,19-22H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene?
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene has a molecular weight of 809.36 g/mol, XLogP of 19.53, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene is sourced from PubChem (CID 162081308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).