16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane

C37H40 — CID 91396085

About 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane (PubChem CID 91396085) has the molecular formula C37H40 and a molecular weight of 484.73 g/mol. Its IUPAC name is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane.

Molecular Properties

• Compound Name: 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane
• PubChem CID: 91396085
• Molecular Formula: C37H40
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.31
• IUPAC Name: 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane
• SMILES: CC.CC.CC.CC1(C)c2ccc3cc4ccccc4cc3c2-c2c1ccc1c2ccc2ccccc21
• InChI: InChI=1S/C31H22.3C2H6/c1-31(2)27-15-12-22-17-20-8-3-4-9-21(20)18-26(22)30(27)29-25-13-11-19-7-5-6-10-23(19)24(25)14-16-28(29)31;3*1-2/h3-18H,1-2H3;3*1-2H3
• InChIKey: XKBLENRBPALXNG-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 0.00 Ų
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	11.68
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[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane?

The IUPAC name of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane (CID 91396085) is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane.

What is the SMILES notation for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane?

The canonical SMILES for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane is CC.CC.CC.CC1(C)c2ccc3cc4ccccc4cc3c2-c2c1ccc1c2ccc2ccccc21.

What is the InChIKey of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane?

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

What are the key properties of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane?

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane has a molecular weight of 484.73 g/mol, XLogP of 11.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane is sourced from PubChem (CID 91396085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).