2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene

C45H70 — CID 86694795

IUPAC2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene
SMILESCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2ccccc2-c2cc3c(cc21)C=C(C)C3
InChIInChI=1S/C45H70/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-45(33-29-25-23-21-19-17-15-13-11-9-7-5-2)43-31-27-26-30-41(43)42-36-39-34-38(3)35-40(39)37-44(42)45/h26-27,30-31,35-37H,4-25,28-29,32-34H2,1-3H3
InChIKeyCRWZOZFXVCFTET-UHFFFAOYSA-N
MW611.06 g/mol
LogP15.09
Rot. Bonds26

About 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene

2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene (PubChem CID 86694795) has the molecular formula C45H70 and a molecular weight of 611.06 g/mol. Its IUPAC name is 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene.

Molecular Properties

Compound Name2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene
PubChem CID86694795
Molecular FormulaC45H70
Molecular Weight611.06 g/mol
Exact Mass610.55
IUPAC Name2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene
SMILESCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2ccccc2-c2cc3c(cc21)C=C(C)C3
InChIInChI=1S/C45H70/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-45(33-29-25-23-21-19-17-15-13-11-9-7-5-2)43-31-27-26-30-41(43)42-36-39-34-38(3)35-40(39)37-44(42)45/h26-27,30-31,35-37H,4-25,28-29,32-34H2,1-3H3
InChIKeyCRWZOZFXVCFTET-UHFFFAOYSA-N
XLogP15.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.06
LogP ≤ 515.09
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

7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
9,9-di(docosyl)fluorene
CID 22568526
9,9-didecylfluorene
CID 5135289
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-ethenyl-9,9-dihexylfluorene
CID 86189845
3-bromo-9,9-dioctylfluorene
CID 139567905
1-(9,9-dihexylfluoren-2-yl)-N-(9H-fluoren-2-yl)methanimine
CID 71663652
2-bromo-9,9-dihexylfluorene
CID 18674600
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene?
The IUPAC name of 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene (CID 86694795) is 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene.
What is the SMILES notation for 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene?
The canonical SMILES for 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene is CCCCCCCCCCCCCCC1(CCCCCCCCCCCCCC)c2ccccc2-c2cc3c(cc21)C=C(C)C3.
What is the InChIKey of 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene?
The InChIKey is CRWZOZFXVCFTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70/c1-4-6-8-10-12-14-16-18-20-22-24-28-32-45(33-29-25-23-21-19-17-15-13-11-9-7-5-2)43-31-27-26-30-41(43)42-36-39-34-38(3)35-40(39)37-44(42)45/h26-27,30-31,35-37H,4-25,28-29,32-34H2,1-3H3.
What are the key properties of 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene?
2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene has a molecular weight of 611.06 g/mol, XLogP of 15.09, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9,9-di(tetradecyl)-3H-cyclopenta[b]fluorene is sourced from PubChem (CID 86694795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).