25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane

C36H46 — CID 90957624

About 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane

25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane (PubChem CID 90957624) has the molecular formula C36H46 and a molecular weight of 478.76 g/mol. Its IUPAC name is 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane.

Molecular Properties

• Compound Name: 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane
• PubChem CID: 90957624
• Molecular Formula: C36H46
• Molecular Weight: 478.76 g/mol
• Exact Mass: 478.36
• IUPAC Name: 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane
• SMILES: CC.CC.CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(ccc4ccccc43)c21.CCC
• InChI: InChI=1S/C27H20.C3H8.3C2H6/c1-27(2)24-16-12-18-8-4-6-10-20(18)25(24)23-15-14-21-19-9-5-3-7-17(19)11-13-22(21)26(23)27;1-3-2;3*1-2/h3-16H,1-2H3;3H2,1-2H3;3*1-2H3
• InChIKey: GGOPIJMKVDJFBZ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 0.00 Ų
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.76
LogP ≤ 5	11.95
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 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane?

The IUPAC name of 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane (CID 90957624) is 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane.

What is the SMILES notation for 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane?

The canonical SMILES for 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane is CC.CC.CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(ccc4ccccc43)c21.CCC.

What is the InChIKey of 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane?

The InChIKey is GGOPIJMKVDJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.C3H8.3C2H6/c1-27(2)24-16-12-18-8-4-6-10-20(18)25(24)23-15-14-21-19-9-5-3-7-17(19)11-13-22(21)26(23)27;1-3-2;3*1-2/h3-16H,1-2H3;3H2,1-2H3;3*1-2H3.

What are the key properties of 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane?

25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane has a molecular weight of 478.76 g/mol, XLogP of 11.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane is sourced from PubChem (CID 90957624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).