12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine

C46H74Cl2I2Zr — CID 162284811

About 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine

12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine (PubChem CID 162284811) has the molecular formula C46H74Cl2I2Zr and a molecular weight of 1043.04 g/mol. Its IUPAC name is 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine.

Molecular Properties

• Compound Name: 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine
• PubChem CID: 162284811
• Molecular Formula: C46H74Cl2I2Zr
• Molecular Weight: 1043.04 g/mol
• Exact Mass: 1040.23
• IUPAC Name: 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine
• SMILES: CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)CC(C)(C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.Cl[Zr+2]Cl.II.[CH3-].[CH3-]
• InChI: InChI=1S/C44H68.2CH3.2ClH.I2.Zr/c1-38(2,3)26-19-31-36(20-26)44(14,25-43(31,12)13)37-29-23-34-32(39(4,5)15-17-41(34,8)9)21-27(29)28-22-33-35(24-30(28)37)42(10,11)18-16-40(33,6)7;;;;;1-2;/h21-24,26-31,36-37H,15-20,25H2,1-14H3;2*1H3;2*1H;;/q;2*-1;;;;+4/p-2
• InChIKey: JZDOCZAHHNQPJM-UHFFFAOYSA-L
• XLogP: 16.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.04
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine?

The IUPAC name of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine (CID 162284811) is 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine.

What is the SMILES notation for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine?

The canonical SMILES for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine is CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)CC(C)(C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.Cl[Zr+2]Cl.II.[CH3-].[CH3-].

What is the InChIKey of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine?

The InChIKey is JZDOCZAHHNQPJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H68.2CH3.2ClH.I2.Zr/c1-38(2,3)26-19-31-36(20-26)44(14,25-43(31,12)13)37-29-23-34-32(39(4,5)15-17-41(34,8)9)21-27(29)28-22-33-35(24-30(28)37)42(10,11)18-16-40(33,6)7;;;;;1-2;/h21-24,26-31,36-37H,15-20,25H2,1-14H3;2*1H3;2*1H;;/q;2*-1;;;;+4/p-2.

What are the key properties of 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine?

12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine has a molecular weight of 1043.04 g/mol, XLogP of 16.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;carbanide;dichlorozirconium(2+);molecular iodine is sourced from PubChem (CID 162284811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).