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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))

C84H136Cl4Zr2 — CID 162279301

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) (PubChem CID 162279301) has the molecular formula C84H136Cl4Zr2 and a molecular weight of 1470.27 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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)).

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
• PubChem CID: 162279301
• Molecular Formula: C84H136Cl4Zr2
• Molecular Weight: 1470.27 g/mol
• Exact Mass: 1464.75
• 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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
• SMILES: CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C1(C)CC(C)(C)C2CC(C(C)(C)C)CC21.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.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C44H68.C36H56.4CH3.4ClH.2Zr/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;1-32(2,3)22-13-15-25-26-16-14-23(33(4,5)6)18-28(26)31(27(25)17-22)36(12)21-35(10,11)29-19-24(20-30(29)36)34(7,8)9;;;;;;;;;;/h21-24,26-31,36-37H,15-20,25H2,1-14H3;13-18,24-31H,19-21H2,1-12H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4
• InChIKey: USTJXHGGEOKCNI-UHFFFAOYSA-J
• XLogP: 27.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1470.27
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) (CID 162279301) 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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)).

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) is CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C1(C)CC(C)(C)C2CC(C(C)(C)C)CC21.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.Cl[Zr+2]Cl.[CH3-].[CH3-].[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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?

The InChIKey is USTJXHGGEOKCNI-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H68.C36H56.4CH3.4ClH.2Zr/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;1-32(2,3)22-13-15-25-26-16-14-23(33(4,5)6)18-28(26)31(27(25)17-22)36(12)21-35(10,11)29-19-24(20-30(29)36)34(7,8)9;;;;;;;;;;/h21-24,26-31,36-37H,15-20,25H2,1-14H3;13-18,24-31H,19-21H2,1-12H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4.

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))?

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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) has a molecular weight of 1470.27 g/mol, XLogP of 27.48, 2 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;2,7-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+)) is sourced from PubChem (CID 162279301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).