12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))

C194H310Cl8Zr4 — CID 162298166

IUPAC12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))
SMILESCC(C)[C@H]1CC(C)(C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C2CC(C(C)(C)C)CC21.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CC=CCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CCCCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C(C)(C)C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C48H74.C48H72.2C45H70.8CH3.8ClH.4Zr/c2*1-43(2,3)30-22-33-36(29-16-14-13-15-17-29)28-48(12,37(33)23-30)42-34-26-40-38(44(4,5)18-20-46(40,8)9)24-31(34)32-25-39-41(27-35(32)42)47(10,11)21-19-45(39,6)7;1-26(2)33-25-45(14,34-20-27(19-30(33)34)40(3,4)5)39-31-23-37-35(41(6,7)15-17-43(37,10)11)21-28(31)29-22-36-38(24-32(29)39)44(12,13)18-16-42(36,8)9;1-26-15-16-42(8,9)34-23-31-29(21-28(26)34)30-22-36-37(44(12,13)18-17-43(36,10)11)24-32(30)39(31)45(14)25-38(41(5,6)7)33-19-27(20-35(33)45)40(2,3)4;;;;;;;;;;;;;;;;;;;;/h24-27,29-37,42H,13-23,28H2,1-12H3;13-14,24-27,29-37,42H,15-23,28H2,1-12H3;21-24,26-34,39H,15-20,25H2,1-14H3;21-24,26-27,29-33,35,38-39H,15-20,25H2,1-14H3;8*1H3;8*1H;;;;/q;;;;8*-1;;;;;;;;;4*+4/p-8/t30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;29?,30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;27?,28?,29?,30?,31?,32?,33-,34?,39?,45?;26?,27?,29?,30?,31?,32?,33?,35?,38-,39?,45?;;;;;;;;;;;;;;;;;;;;/m1110..................../s1
InChIKeyIRYQDVDOQUUZOK-DUAKKQDLSA-F
MW3291.13 g/mol
LogP62.24
Rot. Bonds7

About 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))

12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) (PubChem CID 162298166) has the molecular formula C194H310Cl8Zr4 and a molecular weight of 3291.13 g/mol. Its IUPAC name is 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)).

Molecular Properties

Compound Name12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))
PubChem CID162298166
Molecular FormulaC194H310Cl8Zr4
Molecular Weight3291.13 g/mol
Exact Mass3279.80
IUPAC Name12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))
SMILESCC(C)[C@H]1CC(C)(C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C2CC(C(C)(C)C)CC21.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CC=CCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CCCCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C(C)(C)C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C48H74.C48H72.2C45H70.8CH3.8ClH.4Zr/c2*1-43(2,3)30-22-33-36(29-16-14-13-15-17-29)28-48(12,37(33)23-30)42-34-26-40-38(44(4,5)18-20-46(40,8)9)24-31(34)32-25-39-41(27-35(32)42)47(10,11)21-19-45(39,6)7;1-26(2)33-25-45(14,34-20-27(19-30(33)34)40(3,4)5)39-31-23-37-35(41(6,7)15-17-43(37,10)11)21-28(31)29-22-36-38(24-32(29)39)44(12,13)18-16-42(36,8)9;1-26-15-16-42(8,9)34-23-31-29(21-28(26)34)30-22-36-37(44(12,13)18-17-43(36,10)11)24-32(30)39(31)45(14)25-38(41(5,6)7)33-19-27(20-35(33)45)40(2,3)4;;;;;;;;;;;;;;;;;;;;/h24-27,29-37,42H,13-23,28H2,1-12H3;13-14,24-27,29-37,42H,15-23,28H2,1-12H3;21-24,26-34,39H,15-20,25H2,1-14H3;21-24,26-27,29-33,35,38-39H,15-20,25H2,1-14H3;8*1H3;8*1H;;;;/q;;;;8*-1;;;;;;;;;4*+4/p-8/t30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;29?,30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;27?,28?,29?,30?,31?,32?,33-,34?,39?,45?;26?,27?,29?,30?,31?,32?,33?,35?,38-,39?,45?;;;;;;;;;;;;;;;;;;;;/m1110..................../s1
InChIKeyIRYQDVDOQUUZOK-DUAKKQDLSA-F
XLogP62.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms206
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003291.13
LogP ≤ 562.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))?
The IUPAC name of 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) (CID 162298166) is 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)).
What is the SMILES notation for 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))?
The canonical SMILES for 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) is CC(C)[C@H]1CC(C)(C2C3C=C4C(=CC3C3C=C5C(=CC32)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C2CC(C(C)(C)C)CC21.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CC=CCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1(C)CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C3CCCCC3)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.CC1CCC(C)(C)C2=CC3C(C=C21)C1C=C2C(=CC1C3C1(C)C[C@H](C(C)(C)C)C3CC(C(C)(C)C)CC31)C(C)(C)CCC2(C)C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))?
The InChIKey is IRYQDVDOQUUZOK-DUAKKQDLSA-F. The full InChI is InChI=1S/C48H74.C48H72.2C45H70.8CH3.8ClH.4Zr/c2*1-43(2,3)30-22-33-36(29-16-14-13-15-17-29)28-48(12,37(33)23-30)42-34-26-40-38(44(4,5)18-20-46(40,8)9)24-31(34)32-25-39-41(27-35(32)42)47(10,11)21-19-45(39,6)7;1-26(2)33-25-45(14,34-20-27(19-30(33)34)40(3,4)5)39-31-23-37-35(41(6,7)15-17-43(37,10)11)21-28(31)29-22-36-38(24-32(29)39)44(12,13)18-16-42(36,8)9;1-26-15-16-42(8,9)34-23-31-29(21-28(26)34)30-22-36-37(44(12,13)18-17-43(36,10)11)24-32(30)39(31)45(14)25-38(41(5,6)7)33-19-27(20-35(33)45)40(2,3)4;;;;;;;;;;;;;;;;;;;;/h24-27,29-37,42H,13-23,28H2,1-12H3;13-14,24-27,29-37,42H,15-23,28H2,1-12H3;21-24,26-34,39H,15-20,25H2,1-14H3;21-24,26-27,29-33,35,38-39H,15-20,25H2,1-14H3;8*1H3;8*1H;;;;/q;;;;8*-1;;;;;;;;;4*+4/p-8/t30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;29?,30?,31?,32?,33?,34?,35?,36-,37?,42?,48?;27?,28?,29?,30?,31?,32?,33-,34?,39?,45?;26?,27?,29?,30?,31?,32?,33?,35?,38-,39?,45?;;;;;;;;;;;;;;;;;;;;/m1110..................../s1.
What are the key properties of 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+))?
12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) has a molecular weight of 3291.13 g/mol, XLogP of 62.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R)-5-tert-butyl-3-cyclohex-3-en-1-yl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-3-cyclohexyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3R)-5-tert-butyl-1-methyl-3-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-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;12-[(3S)-3,5-ditert-butyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-5,5,8,8,16,16,19-heptamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;tetrakis(dichlorozirconium(2+)) is sourced from PubChem (CID 162298166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).