ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene

C26H34 — CID 90801139

IUPACethane;3,5,7,7,9-pentamethylbenzo[a]phenalene
SMILESCC.CC.Cc1ccc2c(c1)C(C)(C)c1cc(C)cc3c(C)ccc-2c13
InChIInChI=1S/C22H22.2C2H6/c1-13-6-8-16-17-9-7-15(3)18-10-14(2)12-20(21(17)18)22(4,5)19(16)11-13;2*1-2/h6-12H,1-5H3;2*1-2H3
InChIKeyMSNUHAARBBMPDM-UHFFFAOYSA-N
MW346.56 g/mol
LogP8.12
Rot. Bonds

About ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene

ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene (PubChem CID 90801139) has the molecular formula C26H34 and a molecular weight of 346.56 g/mol. Its IUPAC name is ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene.

Molecular Properties

Compound Nameethane;3,5,7,7,9-pentamethylbenzo[a]phenalene
PubChem CID90801139
Molecular FormulaC26H34
Molecular Weight346.56 g/mol
Exact Mass346.27
IUPAC Nameethane;3,5,7,7,9-pentamethylbenzo[a]phenalene
SMILESCC.CC.Cc1ccc2c(c1)C(C)(C)c1cc(C)cc3c(C)ccc-2c13
InChIInChI=1S/C22H22.2C2H6/c1-13-6-8-16-17-9-7-15(3)18-10-14(2)12-20(21(17)18)22(4,5)19(16)11-13;2*1-2/h6-12H,1-5H3;2*1-2H3
InChIKeyMSNUHAARBBMPDM-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene?
The IUPAC name of ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene (CID 90801139) is ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene.
What is the SMILES notation for ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene?
The canonical SMILES for ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene is CC.CC.Cc1ccc2c(c1)C(C)(C)c1cc(C)cc3c(C)ccc-2c13.
What is the InChIKey of ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene?
The InChIKey is MSNUHAARBBMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.2C2H6/c1-13-6-8-16-17-9-7-15(3)18-10-14(2)12-20(21(17)18)22(4,5)19(16)11-13;2*1-2/h6-12H,1-5H3;2*1-2H3.
What are the key properties of ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene?
ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene has a molecular weight of 346.56 g/mol, XLogP of 8.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene is sourced from PubChem (CID 90801139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).