ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene

C21H28 — CID 142353001

IUPACethane;(9Z)-9-ethylidene-1,4-dimethylphenalene
SMILESC/C=c1/ccc2ccc(C)c3ccc(C)c1c23.CC.CC
InChIInChI=1S/C17H16.2C2H6/c1-4-13-8-9-14-7-5-11(2)15-10-6-12(3)16(13)17(14)15;2*1-2/h4-10H,1-3H3;2*1-2H3/b13-4-;;
InChIKeyAHTYZLDEZGWHRL-OTUVBFGZSA-N
MW280.45 g/mol
LogP6.18
Rot. Bonds

About ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene

ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene (PubChem CID 142353001) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene.

Molecular Properties

Compound Nameethane;(9Z)-9-ethylidene-1,4-dimethylphenalene
PubChem CID142353001
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Nameethane;(9Z)-9-ethylidene-1,4-dimethylphenalene
SMILESC/C=c1/ccc2ccc(C)c3ccc(C)c1c23.CC.CC
InChIInChI=1S/C17H16.2C2H6/c1-4-13-8-9-14-7-5-11(2)15-10-6-12(3)16(13)17(14)15;2*1-2/h4-10H,1-3H3;2*1-2H3/b13-4-;;
InChIKeyAHTYZLDEZGWHRL-OTUVBFGZSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4,5,8-tetramethylphenanthrene
CID 14619660
6-methylpyren-1-ol
CID 59779494
9,12-dimethylbenzo[c]phenanthren-3-ol
CID 15488090
1-methyl-6-propan-2-ylpyrene
CID 144975111
4-methyl-9-methylidene-1-[(Z)-prop-1-enyl]phenalene
CID 177137085
7-tert-butyl-1-methylpyrene;ethane;methanamine
CID 144939259
(6-methylpyren-1-yl)methanol
CID 91603096
1-bromo-2,8-dimethylpyrene
CID 175605672
(5Z,6Z)-5,6-di(ethylidene)cyclohexa-1,3-diene;(2Z,3Z)-2,3-di(ethylidene)naphthalene;(1Z)-1-ethylidene-9-methylphenalene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 160905157
(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol
CID 170189229
(1E)-9-ethyl-1-ethylidene-4-methoxyphenalene
CID 157289520
4-methylhexacyclo[11.7.1.13,7.02,12.017,21.011,22]docosa-1(20),2(12),3,5,7(22),8,10,13,15,17(21),18-undecaene
CID 154735160

Frequently Asked Questions

What is the IUPAC name of ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene?
The IUPAC name of ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene (CID 142353001) is ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene.
What is the SMILES notation for ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene?
The canonical SMILES for ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene is C/C=c1/ccc2ccc(C)c3ccc(C)c1c23.CC.CC.
What is the InChIKey of ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene?
The InChIKey is AHTYZLDEZGWHRL-OTUVBFGZSA-N. The full InChI is InChI=1S/C17H16.2C2H6/c1-4-13-8-9-14-7-5-11(2)15-10-6-12(3)16(13)17(14)15;2*1-2/h4-10H,1-3H3;2*1-2H3/b13-4-;;.
What are the key properties of ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene?
ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene has a molecular weight of 280.45 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(9Z)-9-ethylidene-1,4-dimethylphenalene is sourced from PubChem (CID 142353001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).