benzene;formamide;4-octyl-9H-fluorene

C28H35NO — CID 175052278

IUPACbenzene;formamide;4-octyl-9H-fluorene
SMILESCCCCCCCCc1cccc2c1-c1ccccc1C2.NC=O.c1ccccc1
InChIInChI=1S/C21H26.C6H6.CH3NO/c1-2-3-4-5-6-7-11-17-13-10-14-19-16-18-12-8-9-15-20(18)21(17)19;1-2-4-6-5-3-1;2-1-3/h8-10,12-15H,2-7,11,16H2,1H3;1-6H;1H,(H2,2,3)
InChIKeyZWBCGORWQBRLLD-UHFFFAOYSA-N
MW401.59 g/mol
LogP6.95
Rot. Bonds7

About benzene;formamide;4-octyl-9H-fluorene

benzene;formamide;4-octyl-9H-fluorene (PubChem CID 175052278) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is benzene;formamide;4-octyl-9H-fluorene.

Molecular Properties

Compound Namebenzene;formamide;4-octyl-9H-fluorene
PubChem CID175052278
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Namebenzene;formamide;4-octyl-9H-fluorene
SMILESCCCCCCCCc1cccc2c1-c1ccccc1C2.NC=O.c1ccccc1
InChIInChI=1S/C21H26.C6H6.CH3NO/c1-2-3-4-5-6-7-11-17-13-10-14-19-16-18-12-8-9-15-20(18)21(17)19;1-2-4-6-5-3-1;2-1-3/h8-10,12-15H,2-7,11,16H2,1H3;1-6H;1H,(H2,2,3)
InChIKeyZWBCGORWQBRLLD-UHFFFAOYSA-N
XLogP6.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dioctyl-9H-fluorene
CID 173498709
9H-fluorene;nonylbenzene
CID 161236553
9H-fluorene;henicosane
CID 174789372
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-hydroxy-2-pentyl-10H-anthracen-9-one
CID 175148432
formamide;hexadecylbenzene;propane
CID 162756092
1-dodecylanthracene-9,10-dione
CID 67664417
1-decylanthracene-9,10-dione
CID 139845419
2-hexyl-9H-fluorene
CID 2801684
3-docosyl-9H-fluorene
CID 141425169
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158

Frequently Asked Questions

What is the IUPAC name of benzene;formamide;4-octyl-9H-fluorene?
The IUPAC name of benzene;formamide;4-octyl-9H-fluorene (CID 175052278) is benzene;formamide;4-octyl-9H-fluorene.
What is the SMILES notation for benzene;formamide;4-octyl-9H-fluorene?
The canonical SMILES for benzene;formamide;4-octyl-9H-fluorene is CCCCCCCCc1cccc2c1-c1ccccc1C2.NC=O.c1ccccc1.
What is the InChIKey of benzene;formamide;4-octyl-9H-fluorene?
The InChIKey is ZWBCGORWQBRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26.C6H6.CH3NO/c1-2-3-4-5-6-7-11-17-13-10-14-19-16-18-12-8-9-15-20(18)21(17)19;1-2-4-6-5-3-1;2-1-3/h8-10,12-15H,2-7,11,16H2,1H3;1-6H;1H,(H2,2,3).
What are the key properties of benzene;formamide;4-octyl-9H-fluorene?
benzene;formamide;4-octyl-9H-fluorene has a molecular weight of 401.59 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;formamide;4-octyl-9H-fluorene is sourced from PubChem (CID 175052278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).