9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene

C28H32 — CID 163553569

IUPAC9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene
SMILESC/C=C/C1(C2=CCC=CC(CC)=C2C(C)C)c2ccccc2C2=CC=CCC21
InChIInChI=1S/C28H32/c1-5-19-28(26-18-10-7-13-21(6-2)27(26)20(3)4)24-16-11-8-14-22(24)23-15-9-12-17-25(23)28/h5,7-9,11-16,18-20,25H,6,10,17H2,1-4H3/b19-5+
InChIKeyFLDLLYQMXLBILX-PTXOJBNSSA-N
MW368.56 g/mol
LogP7.72
Rot. Bonds4

About 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene

9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene (PubChem CID 163553569) has the molecular formula C28H32 and a molecular weight of 368.56 g/mol. Its IUPAC name is 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene.

Molecular Properties

Compound Name9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene
PubChem CID163553569
Molecular FormulaC28H32
Molecular Weight368.56 g/mol
Exact Mass368.25
IUPAC Name9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene
SMILESC/C=C/C1(C2=CCC=CC(CC)=C2C(C)C)c2ccccc2C2=CC=CCC21
InChIInChI=1S/C28H32/c1-5-19-28(26-18-10-7-13-21(6-2)27(26)20(3)4)24-16-11-8-14-22(24)23-15-9-12-17-25(23)28/h5,7-9,11-16,18-20,25H,6,10,17H2,1-4H3/b19-5+
InChIKeyFLDLLYQMXLBILX-PTXOJBNSSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(cyanomethyl)-1,9a-dihydrofluorene-9-carboxylic acid
CID 154528066
spiro[1,9a-dihydrofluorene-9,4'-2,3-dihydro-1H-naphthalene]
CID 163783205
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
CID 144721270
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
CID 126591577
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
CID 145317858
3,4-bis[(Z)-prop-1-enyl]-1-[4-(4-spiro[1,9a-dihydrofluorene-9,10'-6,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene]-14'-ylphenyl)phenyl]pyrrole-2,5-diamine
CID 163763152
CID 174151837
CID 174151837
(3'S)-3',4'-diphenylspiro[8H-benzo[a]azulene-10,1'-cyclopentane]
CID 143027770
N-(7-ethylcyclohepta-1,3,6-trien-1-yl)ethanimine
CID 178128673
1-[6-(2,3-dimethyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]-6-methyl-6,7-dihydroisoquinoline
CID 134249844
ethane;ethanol;[2-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]methanol
CID 144867938
spiro[4,4a-dihydrofluorene-9,9'-fluorene]
CID 154012789

Frequently Asked Questions

What is the IUPAC name of 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene?
The IUPAC name of 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene (CID 163553569) is 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene.
What is the SMILES notation for 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene?
The canonical SMILES for 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene is C/C=C/C1(C2=CCC=CC(CC)=C2C(C)C)c2ccccc2C2=CC=CCC21.
What is the InChIKey of 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene?
The InChIKey is FLDLLYQMXLBILX-PTXOJBNSSA-N. The full InChI is InChI=1S/C28H32/c1-5-19-28(26-18-10-7-13-21(6-2)27(26)20(3)4)24-16-11-8-14-22(24)23-15-9-12-17-25(23)28/h5,7-9,11-16,18-20,25H,6,10,17H2,1-4H3/b19-5+.
What are the key properties of 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene?
9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene has a molecular weight of 368.56 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-ethyl-7-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-9-[(E)-prop-1-enyl]-1,9a-dihydrofluorene is sourced from PubChem (CID 163553569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).