12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))

C97H146Cl4Zr2 — CID 162292724

About 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))

12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)) (PubChem CID 162292724) has the molecular formula C97H146Cl4Zr2 and a molecular weight of 1636.49 g/mol. Its IUPAC name is 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)).

Molecular Properties

• Compound Name: 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))
• PubChem CID: 162292724
• Molecular Formula: C97H146Cl4Zr2
• Molecular Weight: 1636.49 g/mol
• Exact Mass: 1630.83
• IUPAC Name: 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))
• SMILES: CC1CC(C(C)(C)C)CC1C(c1ccccc1)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.CCC1CC(C(C)(C)C)CC1C(c1ccccc1)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
• InChI: InChI=1S/C47H68.C46H66.4CH3.4ClH.2Zr/c1-13-29-23-31(43(2,3)4)24-32(29)41(30-17-15-14-16-18-30)42-35-27-39-37(44(5,6)19-21-46(39,9)10)25-33(35)34-26-38-40(28-36(34)42)47(11,12)22-20-45(38,7)8;1-28-22-30(42(2,3)4)23-31(28)40(29-16-14-13-15-17-29)41-34-26-38-36(43(5,6)18-20-45(38,9)10)24-32(34)33-25-37-39(27-35(33)41)46(11,12)21-19-44(37,7)8;;;;;;;;;;/h14-18,25-29,31-36,41-42H,13,19-24H2,1-12H3;13-17,24-28,30-35,40-41H,18-23H2,1-12H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4
• InChIKey: LYWRWODAKICZOE-UHFFFAOYSA-J
• XLogP: 30.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.49
LogP ≤ 5	30.94
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-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))?

The IUPAC name of 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)) (CID 162292724) is 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)).

What is the SMILES notation for 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))?

The canonical SMILES for 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)) is CC1CC(C(C)(C)C)CC1C(c1ccccc1)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.CCC1CC(C(C)(C)C)CC1C(c1ccccc1)C1C2C=C3C(=CC2C2C=C4C(=CC21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].

What is the InChIKey of 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))?

The InChIKey is LYWRWODAKICZOE-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H68.C46H66.4CH3.4ClH.2Zr/c1-13-29-23-31(43(2,3)4)24-32(29)41(30-17-15-14-16-18-30)42-35-27-39-37(44(5,6)19-21-46(39,9)10)25-33(35)34-26-38-40(28-36(34)42)47(11,12)22-20-45(38,7)8;1-28-22-30(42(2,3)4)23-31(28)40(29-16-14-13-15-17-29)41-34-26-38-36(43(5,6)18-20-45(38,9)10)24-32(34)33-25-37-39(27-35(33)41)46(11,12)21-19-44(37,7)8;;;;;;;;;;/h14-18,25-29,31-36,41-42H,13,19-24H2,1-12H3;13-17,24-28,30-35,40-41H,18-23H2,1-12H3;4*1H3;4*1H;;/q;;4*-1;;;;;2*+4/p-4.

What are the key properties of 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+))?

12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)) has a molecular weight of 1636.49 g/mol, XLogP of 30.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4-tert-butyl-2-ethylcyclopentyl)-phenylmethyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;12-[(4-tert-butyl-2-methylcyclopentyl)-phenylmethyl]-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;bis(dichlorozirconium(2+)) is sourced from PubChem (CID 162292724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).