1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C55H64 — CID 159995521

IUPAC1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#Cc1ccccc1.C#Cc1ccccc1.C#Cc1ccccc1.CC12CC3C4CC5CC3C(C1)C(C)(C5)C4C2.CC12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C16H24.C15H22.3C8H6/c1-15-6-12-10-3-9-4-11(12)14(8-15)16(2,5-9)13(10)7-15;1-15-5-12-9-2-8-3-10(12)14(7-15)11(4-8)13(9)6-15;3*1-2-8-6-4-3-5-7-8/h9-14H,3-8H2,1-2H3;8-14H,2-7H2,1H3;3*1,3-7H
InChIKeyOHMOBJZQHZILMJ-UHFFFAOYSA-N
MW725.12 g/mol
LogP12.82
Rot. Bonds

About 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 159995521) has the molecular formula C55H64 and a molecular weight of 725.12 g/mol. Its IUPAC name is 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID159995521
Molecular FormulaC55H64
Molecular Weight725.12 g/mol
Exact Mass724.50
IUPAC Name1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#Cc1ccccc1.C#Cc1ccccc1.C#Cc1ccccc1.CC12CC3C4CC5CC3C(C1)C(C)(C5)C4C2.CC12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C16H24.C15H22.3C8H6/c1-15-6-12-10-3-9-4-11(12)14(8-15)16(2,5-9)13(10)7-15;1-15-5-12-9-2-8-3-10(12)14(7-15)11(4-8)13(9)6-15;3*1-2-8-6-4-3-5-7-8/h9-14H,3-8H2,1-2H3;8-14H,2-7H2,1H3;3*1,3-7H
InChIKeyOHMOBJZQHZILMJ-UHFFFAOYSA-N
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.12
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 159995521) is 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C#Cc1ccccc1.C#Cc1ccccc1.C#Cc1ccccc1.CC12CC3C4CC5CC3C(C1)C(C)(C5)C4C2.CC12CC3C4CC5CC3C(C1)C(C5)C4C2.
What is the InChIKey of 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is OHMOBJZQHZILMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24.C15H22.3C8H6/c1-15-6-12-10-3-9-4-11(12)14(8-15)16(2,5-9)13(10)7-15;1-15-5-12-9-2-8-3-10(12)14(7-15)11(4-8)13(9)6-15;3*1-2-8-6-4-3-5-7-8/h9-14H,3-8H2,1-2H3;8-14H,2-7H2,1H3;3*1,3-7H.
What are the key properties of 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 725.12 g/mol, XLogP of 12.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;ethynylbenzene;4-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 159995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).