cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene

C55H82 — CID 159196331

IUPACcyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene
SMILESC1=CCC(Cc2ccccc2)C=C1.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.c1ccc2ccccc2c1
InChIInChI=1S/C13H14.2C12H18.C10H8.4C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-9,13H,10-11H2;2*1-6H3;1-8H;4*1-2H3
InChIKeyKOSBAPDJBSXUTH-UHFFFAOYSA-N
MW743.26 g/mol
LogP17.38
Rot. Bonds2

About cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene

cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene (PubChem CID 159196331) has the molecular formula C55H82 and a molecular weight of 743.26 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene
PubChem CID159196331
Molecular FormulaC55H82
Molecular Weight743.26 g/mol
Exact Mass742.64
IUPAC Namecyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene
SMILESC1=CCC(Cc2ccccc2)C=C1.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.c1ccc2ccccc2c1
InChIInChI=1S/C13H14.2C12H18.C10H8.4C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-9,13H,10-11H2;2*1-6H3;1-8H;4*1-2H3
InChIKeyKOSBAPDJBSXUTH-UHFFFAOYSA-N
XLogP17.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.26
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene (CID 159196331) is cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene is C1=CCC(Cc2ccccc2)C=C1.CC.CC.CC.CC.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.c1ccc2ccccc2c1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene?
The InChIKey is KOSBAPDJBSXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C12H18.C10H8.4C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-9,13H,10-11H2;2*1-6H3;1-8H;4*1-2H3.
What are the key properties of cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene?
cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene has a molecular weight of 743.26 g/mol, XLogP of 17.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethylbenzene;ethane;bis(1,2,3,4,5,6-hexamethylbenzene);naphthalene is sourced from PubChem (CID 159196331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).