carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

C49H73Cl2NOSiZr — CID 162290432

IUPACcarbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCCCCCCC1=CC2C(C=C1)C1C=CC=CC1C2[Si](C)(CCCCCCOC(C)(C)C)C1C2C=CC=CC2C2C1c1cc(C)ccc1N2C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C47H67NOSi.2CH3.2ClH.Zr/c1-8-9-10-13-20-34-26-27-36-35-21-14-16-23-38(35)45(40(36)32-34)50(7,30-19-12-11-18-29-49-47(3,4)5)46-39-24-17-15-22-37(39)44-43(46)41-31-33(2)25-28-42(41)48(44)6;;;;;/h14-17,21-28,31-32,35-40,43-46H,8-13,18-20,29-30H2,1-7H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyXSRRFXYRZQEYLK-UHFFFAOYSA-L
MW882.34 g/mol
LogP14.81
Rot. Bonds14

About carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (PubChem CID 162290432) has the molecular formula C49H73Cl2NOSiZr and a molecular weight of 882.34 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
PubChem CID162290432
Molecular FormulaC49H73Cl2NOSiZr
Molecular Weight882.34 g/mol
Exact Mass879.39
IUPAC Namecarbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCCCCCCC1=CC2C(C=C1)C1C=CC=CC1C2[Si](C)(CCCCCCOC(C)(C)C)C1C2C=CC=CC2C2C1c1cc(C)ccc1N2C.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C47H67NOSi.2CH3.2ClH.Zr/c1-8-9-10-13-20-34-26-27-36-35-21-14-16-23-38(35)45(40(36)32-34)50(7,30-19-12-11-18-29-49-47(3,4)5)46-39-24-17-15-22-37(39)44-43(46)41-31-33(2)25-28-42(41)48(44)6;;;;;/h14-17,21-28,31-32,35-40,43-46H,8-13,18-20,29-30H2,1-7H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyXSRRFXYRZQEYLK-UHFFFAOYSA-L
XLogP14.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.34
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The IUPAC name of carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (CID 162290432) is carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.
What is the SMILES notation for carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The canonical SMILES for carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is CCCCCCC1=CC2C(C=C1)C1C=CC=CC1C2[Si](C)(CCCCCCOC(C)(C)C)C1C2C=CC=CC2C2C1c1cc(C)ccc1N2C.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The InChIKey is XSRRFXYRZQEYLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H67NOSi.2CH3.2ClH.Zr/c1-8-9-10-13-20-34-26-27-36-35-21-14-16-23-38(35)45(40(36)32-34)50(7,30-19-12-11-18-29-49-47(3,4)5)46-39-24-17-15-22-37(39)44-43(46)41-31-33(2)25-28-42(41)48(44)6;;;;;/h14-17,21-28,31-32,35-40,43-46H,8-13,18-20,29-30H2,1-7H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane has a molecular weight of 882.34 g/mol, XLogP of 14.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);(5,8-dimethyl-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl)-(2-hexyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is sourced from PubChem (CID 162290432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).