2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile

C33H36N2 — CID 101150013

IUPAC2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C#N)ccc3C#N)cc21
InChIInChI=1S/C33H36N2/c1-3-5-7-11-19-33(20-12-8-6-4-2)31-14-10-9-13-28(31)29-18-17-26(22-32(29)33)30-21-25(23-34)15-16-27(30)24-35/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3
InChIKeyXJFOJYAQNRXBHT-UHFFFAOYSA-N
MW460.67 g/mol
LogP9.30
Rot. Bonds11

About 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile

2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile (PubChem CID 101150013) has the molecular formula C33H36N2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
PubChem CID101150013
Molecular FormulaC33H36N2
Molecular Weight460.67 g/mol
Exact Mass460.29
IUPAC Name2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C#N)ccc3C#N)cc21
InChIInChI=1S/C33H36N2/c1-3-5-7-11-19-33(20-12-8-6-4-2)31-14-10-9-13-28(31)29-18-17-26(22-32(29)33)30-21-25(23-34)15-16-27(30)24-35/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3
InChIKeyXJFOJYAQNRXBHT-UHFFFAOYSA-N
XLogP9.30
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 59.30
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

4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-ethynyl-9,9-dioctylfluorene
CID 18442166
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile (CID 101150013) is 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(C#N)ccc3C#N)cc21.
What is the InChIKey of 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile?
The InChIKey is XJFOJYAQNRXBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2/c1-3-5-7-11-19-33(20-12-8-6-4-2)31-14-10-9-13-28(31)29-18-17-26(22-32(29)33)30-21-25(23-34)15-16-27(30)24-35/h9-10,13-18,21-22H,3-8,11-12,19-20H2,1-2H3.
What are the key properties of 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile?
2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile has a molecular weight of 460.67 g/mol, XLogP of 9.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dihexylfluoren-2-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 101150013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).