ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)

C45H58 — CID 159734634

IUPACethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)
SMILESC.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2
InChIInChI=1S/2C10H12.3C8H10.CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-8-6-4-3-5-7-8;/h2*1-2,5-6H,3-4,7-8H2;3*3-7H,2H2,1H3;1H4
InChIKeyNBRGGZIWRFUPSH-UHFFFAOYSA-N
MW598.96 g/mol
LogP12.51
Rot. Bonds3

About ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)

ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene) (PubChem CID 159734634) has the molecular formula C45H58 and a molecular weight of 598.96 g/mol. Its IUPAC name is ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene).

Molecular Properties

Compound Nameethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)
PubChem CID159734634
Molecular FormulaC45H58
Molecular Weight598.96 g/mol
Exact Mass598.45
IUPAC Nameethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)
SMILESC.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2
InChIInChI=1S/2C10H12.3C8H10.CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-8-6-4-3-5-7-8;/h2*1-2,5-6H,3-4,7-8H2;3*3-7H,2H2,1H3;1H4
InChIKeyNBRGGZIWRFUPSH-UHFFFAOYSA-N
XLogP12.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1,2,3,4-tetrahydronaphthalene
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ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
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ethane;ethylbenzene;propane
CID 91199618
2,3-dihydro-1H-indene;methane
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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)?
The IUPAC name of ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene) (CID 159734634) is ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene).
What is the SMILES notation for ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)?
The canonical SMILES for ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene) is C.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.
What is the InChIKey of ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)?
The InChIKey is NBRGGZIWRFUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12.3C8H10.CH4/c2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2-8-6-4-3-5-7-8;/h2*1-2,5-6H,3-4,7-8H2;3*3-7H,2H2,1H3;1H4.
What are the key properties of ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene)?
ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene) has a molecular weight of 598.96 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;methane;bis(1,2,3,4-tetrahydronaphthalene) is sourced from PubChem (CID 159734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).