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

C27H32N2 — CID 122384059

IUPAC2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
SMILESCCCCCC1(CCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21
InChIInChI=1S/C27H32N2/c1-3-5-7-15-27(16-8-6-4-2)25-19-21(13-17-28)9-11-23(25)24-12-10-22(14-18-29)20-26(24)27/h9-12,19-20H,3-8,13-16H2,1-2H3
InChIKeySZQPILZDWZAOHA-UHFFFAOYSA-N
MW384.57 g/mol
LogP7.25
Rot. Bonds10

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

2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile (PubChem CID 122384059) has the molecular formula C27H32N2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
PubChem CID122384059
Molecular FormulaC27H32N2
Molecular Weight384.57 g/mol
Exact Mass384.26
IUPAC Name2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
SMILESCCCCCC1(CCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21
InChIInChI=1S/C27H32N2/c1-3-5-7-15-27(16-8-6-4-2)25-19-21(13-17-28)9-11-23(25)24-12-10-22(14-18-29)20-26(24)27/h9-12,19-20H,3-8,13-16H2,1-2H3
InChIKeySZQPILZDWZAOHA-UHFFFAOYSA-N
XLogP7.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 57.25
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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Related Compounds

2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
CID 170886641
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054
2-ethynyl-9,9-dioctylfluorene
CID 18442166
2-bromo-9,9-dihexylfluorene
CID 18674600
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile?
The IUPAC name of 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile (CID 122384059) is 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile?
The canonical SMILES for 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile is CCCCCC1(CCCCC)c2cc(CC#N)ccc2-c2ccc(CC#N)cc21.
What is the InChIKey of 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile?
The InChIKey is SZQPILZDWZAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2/c1-3-5-7-15-27(16-8-6-4-2)25-19-21(13-17-28)9-11-23(25)24-12-10-22(14-18-29)20-26(24)27/h9-12,19-20H,3-8,13-16H2,1-2H3.
What are the key properties of 2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile?
2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile has a molecular weight of 384.57 g/mol, XLogP of 7.25, 10 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-dipentylfluoren-2-yl]acetonitrile is sourced from PubChem (CID 122384059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).