benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane

C105H186 — CID 159150596

IUPACbenzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane
SMILESC1CC2CCC1C2.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H12.C6H12.9C6H6.6C3H8.10C2H6/c1-2-7-4-3-6(1)5-7;10*1-2-4-6-5-3-1;6*1-3-2;10*1-2/h6-7H,1-5H2;1-6H2;9*1-6H;6*3H2,1-2H3;10*1-2H3
InChIKeyKJFTYHGWSKQZRM-UHFFFAOYSA-N
MW1448.64 g/mol
LogP38.48
Rot. Bonds

About benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane

benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane (PubChem CID 159150596) has the molecular formula C105H186 and a molecular weight of 1448.64 g/mol. Its IUPAC name is benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane.

Molecular Properties

Compound Namebenzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane
PubChem CID159150596
Molecular FormulaC105H186
Molecular Weight1448.64 g/mol
Exact Mass1447.46
IUPAC Namebenzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane
SMILESC1CC2CCC1C2.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H12.C6H12.9C6H6.6C3H8.10C2H6/c1-2-7-4-3-6(1)5-7;10*1-2-4-6-5-3-1;6*1-3-2;10*1-2/h6-7H,1-5H2;1-6H2;9*1-6H;6*3H2,1-2H3;10*1-2H3
InChIKeyKJFTYHGWSKQZRM-UHFFFAOYSA-N
XLogP38.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.64
LogP ≤ 538.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane?
The IUPAC name of benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane (CID 159150596) is benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane.
What is the SMILES notation for benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane?
The canonical SMILES for benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane is C1CC2CCC1C2.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.CCC.CCC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane?
The InChIKey is KJFTYHGWSKQZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C6H12.9C6H6.6C3H8.10C2H6/c1-2-7-4-3-6(1)5-7;10*1-2-4-6-5-3-1;6*1-3-2;10*1-2/h6-7H,1-5H2;1-6H2;9*1-6H;6*3H2,1-2H3;10*1-2H3.
What are the key properties of benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane?
benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane has a molecular weight of 1448.64 g/mol, XLogP of 38.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bicyclo[2.2.1]heptane;cyclohexane;ethane;propane is sourced from PubChem (CID 159150596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).