16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane

C35H34 — CID 90721632

About 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane

16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane (PubChem CID 90721632) has the molecular formula C35H34 and a molecular weight of 454.66 g/mol. Its IUPAC name is 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane.

Molecular Properties

• Compound Name: 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane
• PubChem CID: 90721632
• Molecular Formula: C35H34
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.27
• IUPAC Name: 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane
• SMILES: CC.CC.CC1(C)c2cc3cc4ccccc4cc3cc2-c2cc3ccc4ccccc4c3cc21
• InChI: InChI=1S/C31H22.2C2H6/c1-31(2)29-17-24-14-21-9-4-3-8-20(21)13-23(24)16-28(29)27-15-22-12-11-19-7-5-6-10-25(19)26(22)18-30(27)31;2*1-2/h3-18H,1-2H3;2*1-2H3
• InChIKey: WOHZHRDBIINVBK-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 0.00 Ų
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	10.66
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 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane?

The IUPAC name of 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane (CID 90721632) is 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane.

What is the SMILES notation for 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane?

The canonical SMILES for 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane is CC.CC.CC1(C)c2cc3cc4ccccc4cc3cc2-c2cc3ccc4ccccc4c3cc21.

What is the InChIKey of 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane?

The InChIKey is WOHZHRDBIINVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22.2C2H6/c1-31(2)29-17-24-14-21-9-4-3-8-20(21)13-23(24)16-28(29)27-15-22-12-11-19-7-5-6-10-25(19)26(22)18-30(27)31;2*1-2/h3-18H,1-2H3;2*1-2H3.

What are the key properties of 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane?

16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane has a molecular weight of 454.66 g/mol, XLogP of 10.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane is sourced from PubChem (CID 90721632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).