9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane

C40H64 — CID 144721270

IUPAC9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
SMILESC1=CCC=CC(C2(C3=CCCC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C26H22.7C2H6/c1-2-5-13-20(12-4-1)26(21-14-6-3-7-15-21)24-18-10-8-16-22(24)23-17-9-11-19-25(23)26;7*1-2/h1,4-6,8-19H,2-3,7H2;7*1-2H3
InChIKeyVDPHMLSSYZOEKF-UHFFFAOYSA-N
MW544.95 g/mol
LogP13.86
Rot. Bonds2

About 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane

9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane (PubChem CID 144721270) has the molecular formula C40H64 and a molecular weight of 544.95 g/mol. Its IUPAC name is 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane.

Molecular Properties

Compound Name9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
PubChem CID144721270
Molecular FormulaC40H64
Molecular Weight544.95 g/mol
Exact Mass544.50
IUPAC Name9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane
SMILESC1=CCC=CC(C2(C3=CCCC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C26H22.7C2H6/c1-2-5-13-20(12-4-1)26(21-14-6-3-7-15-21)24-18-10-8-16-22(24)23-17-9-11-19-25(23)26;7*1-2/h1,4-6,8-19H,2-3,7H2;7*1-2H3
InChIKeyVDPHMLSSYZOEKF-UHFFFAOYSA-N
XLogP13.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-cyclohepta-1,3,6-trien-1-yl-9-cyclohepta-1,4,6-trien-1-ylfluorene;ethane
CID 145317858
9-cyclohepta-1,3,6-trien-1-yl-N-(4-methoxyphenyl)-9-phenylfluoren-2-amine
CID 145137904
9-cyclohexa-1,5-dien-1-yl-4,9-diphenylfluorene
CID 142347056
ethane;10,10'-spirobi[7H-benzo[a]azulene]
CID 168937553
9-cycloheptyl-9-cyclohexa-1,5-dien-1-ylfluorene
CID 145486222
10,10-bis(4-methylphenyl)-8H-benzo[a]azulene;ethane
CID 144938959
10,10-di(cyclohexa-1,5-dien-1-yl)-2,7-bis(3,5-diphenylphenyl)anthracen-9-one
CID 123829053
12-cyclohepta-1,3,6-trien-1-yl-12-methyl-11H-indeno[2,1-a]carbazole
CID 145377277
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732
N-(9-cyclohexa-1,5-dien-1-yl-9-phenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 166906518
ethane;naphthalene;9,9'-spirobi[fluorene]
CID 162036420
4-[3-(9-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N,N-diphenylaniline
CID 142481023

Frequently Asked Questions

What is the IUPAC name of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane?
The IUPAC name of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane (CID 144721270) is 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane.
What is the SMILES notation for 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane?
The canonical SMILES for 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane is C1=CCC=CC(C2(C3=CCCC=C3)c3ccccc3-c3ccccc32)=C1.CC.CC.CC.CC.CC.CC.CC.
What is the InChIKey of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane?
The InChIKey is VDPHMLSSYZOEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22.7C2H6/c1-2-5-13-20(12-4-1)26(21-14-6-3-7-15-21)24-18-10-8-16-22(24)23-17-9-11-19-25(23)26;7*1-2/h1,4-6,8-19H,2-3,7H2;7*1-2H3.
What are the key properties of 9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane?
9-cyclohepta-1,3,6-trien-1-yl-9-cyclohexa-1,5-dien-1-ylfluorene;ethane has a molecular weight of 544.95 g/mol, XLogP of 13.86, 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-cyclohexa-1,5-dien-1-ylfluorene;ethane is sourced from PubChem (CID 144721270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).