1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)

C59H96Cl2OZr — CID 162294637

About 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)

1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+) (PubChem CID 162294637) has the molecular formula C59H96Cl2OZr and a molecular weight of 983.55 g/mol. Its IUPAC name is 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+).

Molecular Properties

• Compound Name: 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)
• PubChem CID: 162294637
• Molecular Formula: C59H96Cl2OZr
• Molecular Weight: 983.55 g/mol
• Exact Mass: 980.59
• IUPAC Name: 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)
• SMILES: COC1C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CC(C)C(CC3C(C)CC4C3CC3CCCC3C4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2CC1C(C)(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-]
• InChI: InChI=1S/C57H90O.2CH3.2ClH.Zr/c1-33-22-47-45(28-35-20-19-21-42(35)50(47)36-24-38(53(3,4)5)29-39(25-36)54(6,7)8)43(33)31-44-34(2)23-48-46(44)32-49(57(15,16)17)52(58-18)51(48)37-26-40(55(9,10)11)30-41(27-37)56(12,13)14;;;;;/h24-27,29-30,33-35,42-52H,19-23,28,31-32H2,1-18H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
• InChIKey: QRUJWGXUTPADPQ-UHFFFAOYSA-L
• XLogP: 18.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.55
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)?

The IUPAC name of 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+) (CID 162294637) is 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+).

What is the SMILES notation for 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)?

The canonical SMILES for 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+) is COC1C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C2CC(C)C(CC3C(C)CC4C3CC3CCCC3C4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C2CC1C(C)(C)C.Cl[Zr+2]Cl.[CH3-].[CH3-].

What is the InChIKey of 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)?

The InChIKey is QRUJWGXUTPADPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C57H90O.2CH3.2ClH.Zr/c1-33-22-47-45(28-35-20-19-21-42(35)50(47)36-24-38(53(3,4)5)29-39(25-36)54(6,7)8)43(33)31-44-34(2)23-48-46(44)32-49(57(15,16)17)52(58-18)51(48)37-26-40(55(9,10)11)30-41(27-37)56(12,13)14;;;;;/h24-27,29-30,33-35,42-52H,19-23,28,31-32H2,1-18H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.

What are the key properties of 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+)?

1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+) has a molecular weight of 983.55 g/mol, XLogP of 18.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methyl]-4-(3,5-ditert-butylphenyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162294637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).