ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene

C21H26 — CID 142298206

IUPACethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene
SMILESC1=Cc2cccc3c2C(=CC1)c1ccccc1-3.CC.CC.[H][H]
InChIInChI=1S/C17H12.2C2H6.H2/c1-2-10-15-13-8-3-4-9-14(13)16-11-5-7-12(6-1)17(15)16;2*1-2;/h1,3-11H,2H2;2*1-2H3;1H
InChIKeyNOWGYYIZHIZESF-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.81
Rot. Bonds

About ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene

ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene (PubChem CID 142298206) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene.

Molecular Properties

Compound Nameethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene
PubChem CID142298206
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Nameethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene
SMILESC1=Cc2cccc3c2C(=CC1)c1ccccc1-3.CC.CC.[H][H]
InChIInChI=1S/C17H12.2C2H6.H2/c1-2-10-15-13-8-3-4-9-14(13)16-11-5-7-12(6-1)17(15)16;2*1-2;/h1,3-11H,2H2;2*1-2H3;1H
InChIKeyNOWGYYIZHIZESF-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-methyltetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 143566640
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CID 142428170
5-methyl-4-prop-1-enyl-7H-benzo[7]annulene
CID 91189228
2H-phenanthridin-6-one
CID 172777064
9-phenyl-3-[6-[2-phenyl-6-(5-phenyl-7H-benzo[7]annulen-4-yl)pyrimidin-4-yl]naphthalen-2-yl]carbazole
CID 176632504
5-[7-methyl-6-(2-methylphenyl)cyclohepta-1,4,6-trien-1-yl]tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,15,18-nonaene
CID 143761270
(9Z)-5,8-dihydrobenzo[8]annulene
CID 173122574
tricyclo[14.4.0.02,7]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 123254733
ethane;(3Z,6Z)-3-methyl-8-methylidene-2,5-dihydro-1-benzoxecine
CID 143232241
3-cyclopropyl-2-methyl-4-(2-methylphenyl)cyclohepta-1,3,5-triene;ethane
CID 143232172
4-(1-oxoinden-2-yl)-1,2-dihydropyrrol-5-one
CID 171573690
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,35-nonadecaene
CID 172952164

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene?
The IUPAC name of ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene (CID 142298206) is ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene.
What is the SMILES notation for ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene?
The canonical SMILES for ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene is C1=Cc2cccc3c2C(=CC1)c1ccccc1-3.CC.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene?
The InChIKey is NOWGYYIZHIZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12.2C2H6.H2/c1-2-10-15-13-8-3-4-9-14(13)16-11-5-7-12(6-1)17(15)16;2*1-2;/h1,3-11H,2H2;2*1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene?
ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene has a molecular weight of 278.44 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;tetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),6,9,11,13,15-octaene is sourced from PubChem (CID 142298206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).