5-tert-butyl-2-isocyano-9,9-dimethylfluorene

C20H21N — CID 164818788

IUPAC5-tert-butyl-2-isocyano-9,9-dimethylfluorene
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cccc(C(C)(C)C)c1-2
InChIInChI=1S/C20H21N/c1-19(2,3)15-8-7-9-16-18(15)14-11-10-13(21-6)12-17(14)20(16,4)5/h7-12H,1-5H3
InChIKeyRZMNJNUKMGDVIW-UHFFFAOYSA-N
MW275.39 g/mol
LogP5.84
Rot. Bonds

About 5-tert-butyl-2-isocyano-9,9-dimethylfluorene

5-tert-butyl-2-isocyano-9,9-dimethylfluorene (PubChem CID 164818788) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 5-tert-butyl-2-isocyano-9,9-dimethylfluorene.

Molecular Properties

Compound Name5-tert-butyl-2-isocyano-9,9-dimethylfluorene
PubChem CID164818788
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name5-tert-butyl-2-isocyano-9,9-dimethylfluorene
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)c1cccc(C(C)(C)C)c1-2
InChIInChI=1S/C20H21N/c1-19(2,3)15-8-7-9-16-18(15)14-11-10-13(21-6)12-17(14)20(16,4)5/h7-12H,1-5H3
InChIKeyRZMNJNUKMGDVIW-UHFFFAOYSA-N
XLogP5.84
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,5-ditert-butyl-9,9-dimethylfluorene;1,6-ditert-butyl-9,9-dimethylfluorene;1,7-ditert-butyl-9,9-dimethylfluorene;1,8-ditert-butyl-9,9-dimethylfluorene;2,5-ditert-butyl-9,9-dimethylfluorene
CID 158121103
1,3-ditert-butyl-5-isocyanoazulene
CID 86052658
1-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9-dimethylfluorene;3-tert-butyl-9,9-dimethylfluorene;4-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9'-spirobi[fluorene];3-tert-butyl-9,9'-spirobi[fluorene];4-tert-butyl-9,9'-spirobi[fluorene]
CID 165098944
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
5-tert-butyl-N-[5-tert-butyl-2-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174308725
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
5-tert-butyl-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)fluoren-2-amine
CID 168802398
7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine
CID 123414347
5-tert-butyl-N-[2-(6-tert-butyldibenzofuran-2-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 174315361
4-[3-[3-(7-isocyano-9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 162776342
2-tert-butyl-1-(2-tert-butyl-4-isocyanophenoxy)-4-isocyanobenzene
CID 57200258
2-[3-(6-isocyano-9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(3-phenylphenyl)pyrimidine;4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 163634461

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-isocyano-9,9-dimethylfluorene?
The IUPAC name of 5-tert-butyl-2-isocyano-9,9-dimethylfluorene (CID 164818788) is 5-tert-butyl-2-isocyano-9,9-dimethylfluorene.
What is the SMILES notation for 5-tert-butyl-2-isocyano-9,9-dimethylfluorene?
The canonical SMILES for 5-tert-butyl-2-isocyano-9,9-dimethylfluorene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cccc(C(C)(C)C)c1-2.
What is the InChIKey of 5-tert-butyl-2-isocyano-9,9-dimethylfluorene?
The InChIKey is RZMNJNUKMGDVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-19(2,3)15-8-7-9-16-18(15)14-11-10-13(21-6)12-17(14)20(16,4)5/h7-12H,1-5H3.
What are the key properties of 5-tert-butyl-2-isocyano-9,9-dimethylfluorene?
5-tert-butyl-2-isocyano-9,9-dimethylfluorene has a molecular weight of 275.39 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-isocyano-9,9-dimethylfluorene is sourced from PubChem (CID 164818788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).