4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile

C37H44BrNO — CID 162693481

IUPAC4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(C(=O)c3ccc(C#N)cc3)cc21
InChIInChI=1S/C37H44BrNO/c1-3-5-7-9-11-13-23-37(24-14-12-10-8-6-4-2)34-25-30(36(40)29-17-15-28(27-39)16-18-29)19-21-32(34)33-22-20-31(38)26-35(33)37/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyDWVQQGMBSVAGKQ-UHFFFAOYSA-N
MW598.67 g/mol
LogP11.32
Rot. Bonds16

About 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile

4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile (PubChem CID 162693481) has the molecular formula C37H44BrNO and a molecular weight of 598.67 g/mol. Its IUPAC name is 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
PubChem CID162693481
Molecular FormulaC37H44BrNO
Molecular Weight598.67 g/mol
Exact Mass597.26
IUPAC Name4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(C(=O)c3ccc(C#N)cc3)cc21
InChIInChI=1S/C37H44BrNO/c1-3-5-7-9-11-13-23-37(24-14-12-10-8-6-4-2)34-25-30(36(40)29-17-15-28(27-39)16-18-29)19-21-32(34)33-22-20-31(38)26-35(33)37/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyDWVQQGMBSVAGKQ-UHFFFAOYSA-N
XLogP11.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 511.32
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-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
CID 21044167
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile?
The IUPAC name of 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile (CID 162693481) is 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile.
What is the SMILES notation for 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile?
The canonical SMILES for 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(C(=O)c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile?
The InChIKey is DWVQQGMBSVAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BrNO/c1-3-5-7-9-11-13-23-37(24-14-12-10-8-6-4-2)34-25-30(36(40)29-17-15-28(27-39)16-18-29)19-21-32(34)33-22-20-31(38)26-35(33)37/h15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile?
4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile has a molecular weight of 598.67 g/mol, XLogP of 11.32, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-9,9-dioctylfluorene-2-carbonyl)benzonitrile is sourced from PubChem (CID 162693481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).