4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

C33H48 — CID 163823872

IUPAC4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESC(CC1CC2CC1C1C3CC(C4CCCC43)C21)CC1CC2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C33H48/c1(4-16-10-18-12-24(16)32-28-14-26(30(18)32)20-6-2-8-22(20)28)5-17-11-19-13-25(17)33-29-15-27(31(19)33)21-7-3-9-23(21)29/h16-33H,1-15H2
InChIKeyNXTGUUCUNLCNPX-UHFFFAOYSA-N
MW444.75 g/mol
LogP8.07
Rot. Bonds4

About 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (PubChem CID 163823872) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.

Molecular Properties

Compound Name4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
PubChem CID163823872
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESC(CC1CC2CC1C1C3CC(C4CCCC43)C21)CC1CC2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C33H48/c1(4-16-10-18-12-24(16)32-28-14-26(30(18)32)20-6-2-8-22(20)28)5-17-11-19-13-25(17)33-29-15-27(31(19)33)21-7-3-9-23(21)29/h16-33H,1-15H2
InChIKeyNXTGUUCUNLCNPX-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The IUPAC name of 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (CID 163823872) is 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.
What is the SMILES notation for 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The canonical SMILES for 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is C(CC1CC2CC1C1C3CC(C4CCCC43)C21)CC1CC2CC1C1C3CC(C4CCCC43)C21.
What is the InChIKey of 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The InChIKey is NXTGUUCUNLCNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48/c1(4-16-10-18-12-24(16)32-28-14-26(30(18)32)20-6-2-8-22(20)28)5-17-11-19-13-25(17)33-29-15-27(31(19)33)21-7-3-9-23(21)29/h16-33H,1-15H2.
What are the key properties of 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane has a molecular weight of 444.75 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)propyl]pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is sourced from PubChem (CID 163823872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).