2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene

C35H42 — CID 123187844

IUPAC2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene
SMILESCC=CC(=CC)c1ccccc1-c1cc(C(C)(C)C)cc2c1-c1ccc(C(C)(C)C)cc1C2(C)C
InChIInChI=1S/C35H42/c1-11-15-23(12-2)26-16-13-14-17-27(26)29-20-25(34(6,7)8)22-31-32(29)28-19-18-24(33(3,4)5)21-30(28)35(31,9)10/h11-22H,1-10H3
InChIKeyCYRAUZBJVXKMNR-UHFFFAOYSA-N
MW462.72 g/mol
LogP10.23
Rot. Bonds3

About 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene

2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene (PubChem CID 123187844) has the molecular formula C35H42 and a molecular weight of 462.72 g/mol. Its IUPAC name is 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene
PubChem CID123187844
Molecular FormulaC35H42
Molecular Weight462.72 g/mol
Exact Mass462.33
IUPAC Name2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene
SMILESCC=CC(=CC)c1ccccc1-c1cc(C(C)(C)C)cc2c1-c1ccc(C(C)(C)C)cc1C2(C)C
InChIInChI=1S/C35H42/c1-11-15-23(12-2)26-16-13-14-17-27(26)29-20-25(34(6,7)8)22-31-32(29)28-19-18-24(33(3,4)5)21-30(28)35(31,9)10/h11-22H,1-10H3
InChIKeyCYRAUZBJVXKMNR-UHFFFAOYSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-ditert-butyl-9,9-dimethyl-4-[4-(2-phenylphenyl)phenyl]fluorene
CID 58986957
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
CID 58986909
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
2,7-ditert-butyl-4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-3-methylphenyl]-2-methylphenyl]-9,9-dimethylfluorene
CID 58986915
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
N-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenylaniline
CID 176836108
2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene
CID 89161500
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
3-[6-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454013
1-[2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-4,6-dimethylphenyl]-4-[1-[2-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)-4,6-dimethylphenyl]-4-pyridinylidene]pyridine
CID 118952284

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene?
The IUPAC name of 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene (CID 123187844) is 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene.
What is the SMILES notation for 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene?
The canonical SMILES for 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene is CC=CC(=CC)c1ccccc1-c1cc(C(C)(C)C)cc2c1-c1ccc(C(C)(C)C)cc1C2(C)C.
What is the InChIKey of 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene?
The InChIKey is CYRAUZBJVXKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42/c1-11-15-23(12-2)26-16-13-14-17-27(26)29-20-25(34(6,7)8)22-31-32(29)28-19-18-24(33(3,4)5)21-30(28)35(31,9)10/h11-22H,1-10H3.
What are the key properties of 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene?
2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene has a molecular weight of 462.72 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene is sourced from PubChem (CID 123187844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).