9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole

C30H35F2NO — CID 102281660

IUPAC9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
SMILESCCCCCCC(CCCC)COc1ccc(-n2c3ccc(F)cc3c3cc(F)ccc32)cc1
InChIInChI=1S/C30H35F2NO/c1-3-5-7-8-10-22(9-6-4-2)21-34-26-15-13-25(14-16-26)33-29-17-11-23(31)19-27(29)28-20-24(32)12-18-30(28)33/h11-20,22H,3-10,21H2,1-2H3
InChIKeyMUFLSZFTXRQMRB-UHFFFAOYSA-N
MW463.61 g/mol
LogP9.22
Rot. Bonds12

About 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole

9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole (PubChem CID 102281660) has the molecular formula C30H35F2NO and a molecular weight of 463.61 g/mol. Its IUPAC name is 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole.

Molecular Properties

Compound Name9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
PubChem CID102281660
Molecular FormulaC30H35F2NO
Molecular Weight463.61 g/mol
Exact Mass463.27
IUPAC Name9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
SMILESCCCCCCC(CCCC)COc1ccc(-n2c3ccc(F)cc3c3cc(F)ccc32)cc1
InChIInChI=1S/C30H35F2NO/c1-3-5-7-8-10-22(9-6-4-2)21-34-26-15-13-25(14-16-26)33-29-17-11-23(31)19-27(29)28-20-24(32)12-18-30(28)33/h11-20,22H,3-10,21H2,1-2H3
InChIKeyMUFLSZFTXRQMRB-UHFFFAOYSA-N
XLogP9.22
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 59.22
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

1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
CID 90067763
1-[4-(2-propylhexoxy)phenyl]piperidine
CID 18724549
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile
CID 118892374
2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine
CID 142729374
9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 130472931
9H-carbazole;9-[4-(4-dodecoxyphenyl)phenyl]carbazole
CID 161246536

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole?
The IUPAC name of 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole (CID 102281660) is 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole.
What is the SMILES notation for 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole?
The canonical SMILES for 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole is CCCCCCC(CCCC)COc1ccc(-n2c3ccc(F)cc3c3cc(F)ccc32)cc1.
What is the InChIKey of 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole?
The InChIKey is MUFLSZFTXRQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NO/c1-3-5-7-8-10-22(9-6-4-2)21-34-26-15-13-25(14-16-26)33-29-17-11-23(31)19-27(29)28-20-24(32)12-18-30(28)33/h11-20,22H,3-10,21H2,1-2H3.
What are the key properties of 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole?
9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole has a molecular weight of 463.61 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole is sourced from PubChem (CID 102281660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).