2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile

C33H44N2 — CID 53428552

IUPAC2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21
InChIInChI=1S/C33H44N2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-25-27(19-23-34)15-17-29(31)30-18-16-28(20-24-35)26-32(30)33/h15-18,25-26H,3-14,19-22H2,1-2H3
InChIKeyVTJIYULLACOGPJ-UHFFFAOYSA-N
MW468.73 g/mol
LogP9.59
Rot. Bonds16

About 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile

2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile (PubChem CID 53428552) has the molecular formula C33H44N2 and a molecular weight of 468.73 g/mol. Its IUPAC name is 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile
PubChem CID53428552
Molecular FormulaC33H44N2
Molecular Weight468.73 g/mol
Exact Mass468.35
IUPAC Name2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21
InChIInChI=1S/C33H44N2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-25-27(19-23-34)15-17-29(31)30-18-16-28(20-24-35)26-32(30)33/h15-18,25-26H,3-14,19-22H2,1-2H3
InChIKeyVTJIYULLACOGPJ-UHFFFAOYSA-N
XLogP9.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile?
The IUPAC name of 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile (CID 53428552) is 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile?
The canonical SMILES for 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile is CCCCCCCCC1(CCCCCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21.
What is the InChIKey of 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile?
The InChIKey is VTJIYULLACOGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2/c1-3-5-7-9-11-13-21-33(22-14-12-10-8-6-4-2)31-25-27(19-23-34)15-17-29(31)30-18-16-28(20-24-35)26-32(30)33/h15-18,25-26H,3-14,19-22H2,1-2H3.
What are the key properties of 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile?
2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile has a molecular weight of 468.73 g/mol, XLogP of 9.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(cyanomethyl)-9,9-dioctylfluoren-2-yl]acetonitrile is sourced from PubChem (CID 53428552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).