9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane

C31H34 — CID 145317858

IUPAC9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
SMILESC1=CCC=CC(C2(C3=CCC=CC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC
InChIInChI=1S/C27H22.2C2H6/c1-2-6-14-21(13-5-1)27(22-15-7-3-4-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27;2*1-2/h1-3,5,7-20H,4,6H2;2*1-2H3
InChIKeyHRIXKOQRMBQSKW-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.89
Rot. Bonds2

About 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane

9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane (PubChem CID 145317858) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane.

Molecular Properties

Compound Name9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
PubChem CID145317858
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
SMILESC1=CCC=CC(C2(C3=CCC=CC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC
InChIInChI=1S/C27H22.2C2H6/c1-2-6-14-21(13-5-1)27(22-15-7-3-4-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27;2*1-2/h1-3,5,7-20H,4,6H2;2*1-2H3
InChIKeyHRIXKOQRMBQSKW-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane?
The IUPAC name of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane (CID 145317858) is 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane.
What is the SMILES notation for 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane?
The canonical SMILES for 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane is C1=CCC=CC(C2(C3=CCC=CC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC.
What is the InChIKey of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane?
The InChIKey is HRIXKOQRMBQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22.2C2H6/c1-2-6-14-21(13-5-1)27(22-15-7-3-4-8-16-22)25-19-11-9-17-23(25)24-18-10-12-20-26(24)27;2*1-2/h1-3,5,7-20H,4,6H2;2*1-2H3.
What are the key properties of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane?
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane has a molecular weight of 406.61 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane is sourced from PubChem (CID 145317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).