2,3,3a,7a-tetrahydro-1H-inden-1-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

C43H54F5NOSi — CID 140876109

IUPAC2,3,3a,7a-tetrahydro-1H-inden-1-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)C3CCC4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C43H54F5NOSi/c1-26-18-20-33-31(24-26)35-41(49(33)25-32-36(44)38(46)40(48)39(47)37(32)45)29-16-10-11-17-30(29)42(35)51(5,23-13-7-6-12-22-50-43(2,3)4)34-21-19-27-14-8-9-15-28(27)34/h8-11,14-18,20,24,27-31,33-35,41-42H,6-7,12-13,19,21-23,25H2,1-5H3
InChIKeyMMCNSXRNIYUCIE-UHFFFAOYSA-N
MW723.99 g/mol
LogP11.40
Rot. Bonds11

About 2,3,3a,7a-tetrahydro-1H-inden-1-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

2,3,3a,7a-tetrahydro-1H-inden-1-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 140876109) has the molecular formula C43H54F5NOSi and a molecular weight of 723.99 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-1-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 Name2,3,3a,7a-tetrahydro-1H-inden-1-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 CID140876109
Molecular FormulaC43H54F5NOSi
Molecular Weight723.99 g/mol
Exact Mass723.39
IUPAC Name2,3,3a,7a-tetrahydro-1H-inden-1-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)C3CCC4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C43H54F5NOSi/c1-26-18-20-33-31(24-26)35-41(49(33)25-32-36(44)38(46)40(48)39(47)37(32)45)29-16-10-11-17-30(29)42(35)51(5,23-13-7-6-12-22-50-43(2,3)4)34-21-19-27-14-8-9-15-28(27)34/h8-11,14-18,20,24,27-31,33-35,41-42H,6-7,12-13,19,21-23,25H2,1-5H3
InChIKeyMMCNSXRNIYUCIE-UHFFFAOYSA-N
XLogP11.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-1-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 2,3,3a,7a-tetrahydro-1H-inden-1-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 140876109) is 2,3,3a,7a-tetrahydro-1H-inden-1-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 2,3,3a,7a-tetrahydro-1H-inden-1-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 2,3,3a,7a-tetrahydro-1H-inden-1-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)C3CCC4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-1-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 MMCNSXRNIYUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F5NOSi/c1-26-18-20-33-31(24-26)35-41(49(33)25-32-36(44)38(46)40(48)39(47)37(32)45)29-16-10-11-17-30(29)42(35)51(5,23-13-7-6-12-22-50-43(2,3)4)34-21-19-27-14-8-9-15-28(27)34/h8-11,14-18,20,24,27-31,33-35,41-42H,6-7,12-13,19,21-23,25H2,1-5H3.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-1-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?
2,3,3a,7a-tetrahydro-1H-inden-1-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 723.99 g/mol, XLogP of 11.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-inden-1-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 140876109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).