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

C49H57F5N2OSi — CID 162279893

IUPAC4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCc1ccc2c(c1)C1C(C3C=CC=CC3C1[Si](C)(CCCCCCOC(C)(C)C)C1C3C=CC=CC3C3NC4C=CC=CC4C31)N2Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C49H57F5N2OSi/c1-28-22-23-37-34(26-28)39-46(56(37)27-35-40(50)42(52)44(54)43(53)41(35)51)30-17-9-11-19-32(30)48(39)58(5,25-15-7-6-14-24-57-49(2,3)4)47-31-18-10-8-16-29(31)45-38(47)33-20-12-13-21-36(33)55-45/h8-13,16-23,26,29-33,36,38-39,45-48,55H,6-7,14-15,24-25,27H2,1-5H3
InChIKeyNKLNOFPKNONMKW-UHFFFAOYSA-N
MW813.08 g/mol
LogP11.80
Rot. Bonds11

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

4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (PubChem CID 162279893) has the molecular formula C49H57F5N2OSi and a molecular weight of 813.08 g/mol. Its IUPAC name is 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.

Molecular Properties

Compound Name4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
PubChem CID162279893
Molecular FormulaC49H57F5N2OSi
Molecular Weight813.08 g/mol
Exact Mass812.42
IUPAC Name4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane
SMILESCc1ccc2c(c1)C1C(C3C=CC=CC3C1[Si](C)(CCCCCCOC(C)(C)C)C1C3C=CC=CC3C3NC4C=CC=CC4C31)N2Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C49H57F5N2OSi/c1-28-22-23-37-34(26-28)39-46(56(37)27-35-40(50)42(52)44(54)43(53)41(35)51)30-17-9-11-19-32(30)48(39)58(5,25-15-7-6-14-24-57-49(2,3)4)47-31-18-10-8-16-29(31)45-38(47)33-20-12-13-21-36(33)55-45/h8-13,16-23,26,29-33,36,38-39,45-48,55H,6-7,14-15,24-25,27H2,1-5H3
InChIKeyNKLNOFPKNONMKW-UHFFFAOYSA-N
XLogP11.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 511.80
H-Bond Donors ≤ 51
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 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-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 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The IUPAC name of 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane (CID 162279893) is 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane.
What is the SMILES notation for 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The canonical SMILES for 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is Cc1ccc2c(c1)C1C(C3C=CC=CC3C1[Si](C)(CCCCCCOC(C)(C)C)C1C3C=CC=CC3C3NC4C=CC=CC4C31)N2Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
The InChIKey is NKLNOFPKNONMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F5N2OSi/c1-28-22-23-37-34(26-28)39-46(56(37)27-35-40(50)42(52)44(54)43(53)41(35)51)30-17-9-11-19-32(30)48(39)58(5,25-15-7-6-14-24-57-49(2,3)4)47-31-18-10-8-16-29(31)45-38(47)33-20-12-13-21-36(33)55-45/h8-13,16-23,26,29-33,36,38-39,45-48,55H,6-7,14-15,24-25,27H2,1-5H3.
What are the key properties of 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane?
4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane has a molecular weight of 813.08 g/mol, XLogP of 11.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,4b,5,5a,9a,9b,10,10a-octahydroindeno[1,2-b]indol-10-yl-methyl-[8-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-4b,9b,10,10a-tetrahydro-4aH-indeno[1,2-b]indol-10-yl]-[6-[(2-methylpropan-2-yl)oxy]hexyl]silane is sourced from PubChem (CID 162279893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).