19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane

C39H36 — CID 91372623

About 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane

19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane (PubChem CID 91372623) has the molecular formula C39H36 and a molecular weight of 504.72 g/mol. Its IUPAC name is 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane.

Molecular Properties

• Compound Name: 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane
• PubChem CID: 91372623
• Molecular Formula: C39H36
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.28
• IUPAC Name: 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane
• SMILES: CC.CC.CC1(C)c2cc3ccc4cc5ccccc5cc4c3cc2-c2ccc3ccc4ccccc4c3c21
• InChI: InChI=1S/C35H24.2C2H6/c1-35(2)32-19-26-14-13-25-17-23-8-3-4-9-24(23)18-29(25)30(26)20-31(32)28-16-15-22-12-11-21-7-5-6-10-27(21)33(22)34(28)35;2*1-2/h3-20H,1-2H3;2*1-2H3
• InChIKey: LGRWHYMOBTVIRY-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane?

The IUPAC name of 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane (CID 91372623) is 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane.

What is the SMILES notation for 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane?

The canonical SMILES for 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane is CC.CC.CC1(C)c2cc3ccc4cc5ccccc5cc4c3cc2-c2ccc3ccc4ccccc4c3c21.

What is the InChIKey of 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane?

The InChIKey is LGRWHYMOBTVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24.2C2H6/c1-35(2)32-19-26-14-13-25-17-23-8-3-4-9-24(23)18-29(25)30(26)20-31(32)28-16-15-22-12-11-21-7-5-6-10-27(21)33(22)34(28)35;2*1-2/h3-20H,1-2H3;2*1-2H3.

What are the key properties of 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane?

19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane has a molecular weight of 504.72 g/mol, XLogP of 11.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane is sourced from PubChem (CID 91372623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).