4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C25H26 — CID 123521319

IUPAC4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#Cc1cc(C#C)cc(C23CC4C5CC6(C)CC4C(C2)C(C6)C5C3)c1
InChIInChI=1S/C25H26/c1-4-15-6-16(5-2)8-17(7-15)25-12-21-18-9-24(3)10-19(21)23(14-25)20(11-24)22(18)13-25/h1-2,6-8,18-23H,9-14H2,3H3
InChIKeyXXHGZOVVPHJNPR-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.00
Rot. Bonds1

About 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 123521319) has the molecular formula C25H26 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID123521319
Molecular FormulaC25H26
Molecular Weight326.48 g/mol
Exact Mass326.20
IUPAC Name4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC#Cc1cc(C#C)cc(C23CC4C5CC6(C)CC4C(C2)C(C6)C5C3)c1
InChIInChI=1S/C25H26/c1-4-15-6-16(5-2)8-17(7-15)25-12-21-18-9-24(3)10-19(21)23(14-25)20(11-24)22(18)13-25/h1-2,6-8,18-23H,9-14H2,3H3
InChIKeyXXHGZOVVPHJNPR-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 123521319) is 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C#Cc1cc(C#C)cc(C23CC4C5CC6(C)CC4C(C2)C(C6)C5C3)c1.
What is the InChIKey of 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is XXHGZOVVPHJNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26/c1-4-15-6-16(5-2)8-17(7-15)25-12-21-18-9-24(3)10-19(21)23(14-25)20(11-24)22(18)13-25/h1-2,6-8,18-23H,9-14H2,3H3.
What are the key properties of 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 326.48 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 123521319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).