(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

C56H65F5N2OSi — CID 140876110

IUPAC(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCC1=CC2C3C(C4C=CC=CC4C3[Si](C)(CCCCCCOC(C)(C)C)C3C4C=CC=CC4C4C3C3C=CC=CC3N4Cc3ccccc3)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C56H65F5N2OSi/c1-34-27-28-44-41(31-34)46-53(63(44)33-42-47(57)49(59)51(61)50(60)48(42)58)37-22-12-14-24-39(37)55(46)65(5,30-18-7-6-17-29-64-56(2,3)4)54-38-23-13-11-21-36(38)52-45(54)40-25-15-16-26-43(40)62(52)32-35-19-9-8-10-20-35/h8-16,19-28,31,36-41,43-46,52-55H,6-7,17-18,29-30,32-33H2,1-5H3
InChIKeyHPWSCJJJRDRGIM-UHFFFAOYSA-N
MW905.22 g/mol
LogP13.23
Rot. Bonds13

About (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane

(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (PubChem CID 140876110) has the molecular formula C56H65F5N2OSi and a molecular weight of 905.22 g/mol. Its IUPAC name is (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.

Molecular Properties

Compound Name(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
PubChem CID140876110
Molecular FormulaC56H65F5N2OSi
Molecular Weight905.22 g/mol
Exact Mass904.48
IUPAC Name(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCC1=CC2C3C(C4C=CC=CC4C3[Si](C)(CCCCCCOC(C)(C)C)C3C4C=CC=CC4C4C3C3C=CC=CC3N4Cc3ccccc3)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C56H65F5N2OSi/c1-34-27-28-44-41(31-34)46-53(63(44)33-42-47(57)49(59)51(61)50(60)48(42)58)37-22-12-14-24-39(37)55(46)65(5,30-18-7-6-17-29-64-56(2,3)4)54-38-23-13-11-21-36(38)52-45(54)40-25-15-16-26-43(40)62(52)32-35-19-9-8-10-20-35/h8-16,19-28,31,36-41,43-46,52-55H,6-7,17-18,29-30,32-33H2,1-5H3
InChIKeyHPWSCJJJRDRGIM-UHFFFAOYSA-N
XLogP13.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.22
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The IUPAC name of (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (CID 140876110) is (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.
What is the SMILES notation for (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The canonical SMILES for (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is CC1=CC2C3C(C4C=CC=CC4C3[Si](C)(CCCCCCOC(C)(C)C)C3C4C=CC=CC4C4C3C3C=CC=CC3N4Cc3ccccc3)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1.
What is the InChIKey of (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The InChIKey is HPWSCJJJRDRGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65F5N2OSi/c1-34-27-28-44-41(31-34)46-53(63(44)33-42-47(57)49(59)51(61)50(60)48(42)58)37-22-12-14-24-39(37)55(46)65(5,30-18-7-6-17-29-64-56(2,3)4)54-38-23-13-11-21-36(38)52-45(54)40-25-15-16-26-43(40)62(52)32-35-19-9-8-10-20-35/h8-16,19-28,31,36-41,43-46,52-55H,6-7,17-18,29-30,32-33H2,1-5H3.
What are the key properties of (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
(5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane has a molecular weight of 905.22 g/mol, XLogP of 13.23, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl)-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,5a,9a,9b,10,10a-hexahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is sourced from PubChem (CID 140876110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).