1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene

C21H20 — CID 123859615

IUPAC1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
SMILESCc1cccccc(-c2ccccccccc2)ccc1
InChIInChI=1S/C21H20/c1-19-13-8-7-11-17-21(18-12-14-19)20-15-9-5-3-2-4-6-10-16-20/h2-18H,1H3/b3-2-,4-2-,5-3-,6-4+,8-7-,9-5+,10-6+,11-7+,13-8-,14-12+,15-9+,16-10-,17-11+,18-12-,19-13-,19-14+,20-15+,20-16+,21-17+,21-18+
InChIKeyZPJQFKVFEVGQKF-WFFGWWBASA-N
MW272.39 g/mol
LogP5.91
Rot. Bonds1

About 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene

1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene (PubChem CID 123859615) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
PubChem CID123859615
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
SMILESCc1cccccc(-c2ccccccccc2)ccc1
InChIInChI=1S/C21H20/c1-19-13-8-7-11-17-21(18-12-14-19)20-15-9-5-3-2-4-6-10-16-20/h2-18H,1H3/b3-2-,4-2-,5-3-,6-4+,8-7-,9-5+,10-6+,11-7+,13-8-,14-12+,15-9+,16-10-,17-11+,18-12-,19-13-,19-14+,20-15+,20-16+,21-17+,21-18+
InChIKeyZPJQFKVFEVGQKF-WFFGWWBASA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
benzene;toluene
CID 158487474
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CID 22023820

Frequently Asked Questions

What is the IUPAC name of 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene?
The IUPAC name of 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene (CID 123859615) is 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene.
What is the SMILES notation for 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene?
The canonical SMILES for 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene is Cc1cccccc(-c2ccccccccc2)ccc1.
What is the InChIKey of 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene?
The InChIKey is ZPJQFKVFEVGQKF-WFFGWWBASA-N. The full InChI is InChI=1S/C21H20/c1-19-13-8-7-11-17-21(18-12-14-19)20-15-9-5-3-2-4-6-10-16-20/h2-18H,1H3/b3-2-,4-2-,5-3-,6-4+,8-7-,9-5+,10-6+,11-7+,13-8-,14-12+,15-9+,16-10-,17-11+,18-12-,19-13-,19-14+,20-15+,20-16+,21-17+,21-18+.
What are the key properties of 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene?
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene has a molecular weight of 272.39 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene is sourced from PubChem (CID 123859615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).