19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C43H34 — CID 91022615

About 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 91022615) has the molecular formula C43H34 and a molecular weight of 550.75 g/mol. Its IUPAC name is 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 91022615
• Molecular Formula: C43H34
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.27
• IUPAC Name: 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: CCc1cc2ccc3cccc4ccc(c1-c1ccc5c(c1CC)C(C)(C)c1c-5c5ccccc5c5ccccc15)c2c34
• InChI: InChI=1S/C43H34/c1-5-25-24-28-19-18-26-12-11-13-27-20-21-35(39(28)37(26)27)38(25)33-22-23-36-40-32-16-9-7-14-30(32)31-15-8-10-17-34(31)42(40)43(3,4)41(36)29(33)6-2/h7-24H,5-6H2,1-4H3
• InChIKey: TXQQWEWDUDCRFT-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 91022615) is 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CCc1cc2ccc3cccc4ccc(c1-c1ccc5c(c1CC)C(C)(C)c1c-5c5ccccc5c5ccccc15)c2c34.

What is the InChIKey of 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is TXQQWEWDUDCRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34/c1-5-25-24-28-19-18-26-12-11-13-27-20-21-35(39(28)37(26)27)38(25)33-22-23-36-40-32-16-9-7-14-30(32)31-15-8-10-17-34(31)42(40)43(3,4)41(36)29(33)6-2/h7-24H,5-6H2,1-4H3.

What are the key properties of 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 550.75 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19-ethyl-18-(2-ethylpyren-1-yl)-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 91022615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).