ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C41H56 — CID 161259233

IUPACethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCc1ccccc1C2
InChIInChI=1S/C15H14.2C10H12.3C2H6/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2/h1-8H,9-11H2;2*1-2,5-6H,3-4,7-8H2;3*1-2H3
InChIKeyVCIJDPYWUQZLLY-UHFFFAOYSA-N
MW548.90 g/mol
LogP11.59
Rot. Bonds

About ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 161259233) has the molecular formula C41H56 and a molecular weight of 548.90 g/mol. Its IUPAC name is ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Nameethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID161259233
Molecular FormulaC41H56
Molecular Weight548.90 g/mol
Exact Mass548.44
IUPAC Nameethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESCC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCc1ccccc1C2
InChIInChI=1S/C15H14.2C10H12.3C2H6/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2/h1-8H,9-11H2;2*1-2,5-6H,3-4,7-8H2;3*1-2H3
InChIKeyVCIJDPYWUQZLLY-UHFFFAOYSA-N
XLogP11.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 161259233) is ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is CC.CC.CC.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCc1ccccc1C2.
What is the InChIKey of ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is VCIJDPYWUQZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14.2C10H12.3C2H6/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;3*1-2/h1-8H,9-11H2;2*1-2,5-6H,3-4,7-8H2;3*1-2H3.
What are the key properties of ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 548.90 g/mol, XLogP of 11.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 161259233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).