16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane

C38H42 — CID 91395473

About 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane (PubChem CID 91395473) has the molecular formula C38H42 and a molecular weight of 498.75 g/mol. Its IUPAC name is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane.

Molecular Properties

• Compound Name: 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane
• PubChem CID: 91395473
• Molecular Formula: C38H42
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.33
• IUPAC Name: 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane
• SMILES: CC.CC.CC1(C)c2ccc3ccc4ccccc4c3c2-c2ccc3cc4ccccc4cc3c21.CCC
• InChI: InChI=1S/C31H22.C3H8.2C2H6/c1-31(2)27-16-14-20-12-11-19-7-5-6-10-24(19)28(20)29(27)25-15-13-23-17-21-8-3-4-9-22(21)18-26(23)30(25)31;1-3-2;2*1-2/h3-18H,1-2H3;3H2,1-2H3;2*1-2H3
• InChIKey: BCXOUHOEOCSMSH-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 0.00 Ų
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	12.07
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[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane?

The IUPAC name of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane (CID 91395473) is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane.

What is the SMILES notation for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane?

The canonical SMILES for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane is CC.CC.CC1(C)c2ccc3ccc4ccccc4c3c2-c2ccc3cc4ccccc4cc3c21.CCC.

What is the InChIKey of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane?

The InChIKey is BCXOUHOEOCSMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22.C3H8.2C2H6/c1-31(2)27-16-14-20-12-11-19-7-5-6-10-24(19)28(20)29(27)25-15-13-23-17-21-8-3-4-9-22(21)18-26(23)30(25)31;1-3-2;2*1-2/h3-18H,1-2H3;3H2,1-2H3;2*1-2H3.

What are the key properties of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane?

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane has a molecular weight of 498.75 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane is sourced from PubChem (CID 91395473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).