4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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

C47H56F5NOSi — CID 140876090

IUPAC4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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=CC4C4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C47H56F5NOSi/c1-28-22-23-37-35(26-28)38-44(53(37)27-36-39(48)41(50)43(52)42(51)40(36)49)31-18-10-13-21-34(31)46(38)55(5,25-15-7-6-14-24-54-47(2,3)4)45-32-19-11-8-16-29(32)30-17-9-12-20-33(30)45/h8-13,16-23,26,29-35,37-38,44-46H,6-7,14-15,24-25,27H2,1-5H3
InChIKeyOBAJIHCQYUXEPC-UHFFFAOYSA-N
MW774.05 g/mol
LogP11.98
Rot. Bonds11

About 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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

4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 140876090) has the molecular formula C47H56F5NOSi and a molecular weight of 774.05 g/mol. Its IUPAC name is 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 Name4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 CID140876090
Molecular FormulaC47H56F5NOSi
Molecular Weight774.05 g/mol
Exact Mass773.41
IUPAC Name4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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=CC4C4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1
InChIInChI=1S/C47H56F5NOSi/c1-28-22-23-37-35(26-28)38-44(53(37)27-36-39(48)41(50)43(52)42(51)40(36)49)31-18-10-13-21-34(31)46(38)55(5,25-15-7-6-14-24-54-47(2,3)4)45-32-19-11-8-16-29(32)30-17-9-12-20-33(30)45/h8-13,16-23,26,29-35,37-38,44-46H,6-7,14-15,24-25,27H2,1-5H3
InChIKeyOBAJIHCQYUXEPC-UHFFFAOYSA-N
XLogP11.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 511.98
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'}

Analyze 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 140876090) is 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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=CC4C4C=CC=CC43)N(Cc3c(F)c(F)c(F)c(F)c3F)C2C=C1.
What is the InChIKey of 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 OBAJIHCQYUXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F5NOSi/c1-28-22-23-37-35(26-28)38-44(53(37)27-36-39(48)41(50)43(52)42(51)40(36)49)31-18-10-13-21-34(31)46(38)55(5,25-15-7-6-14-24-54-47(2,3)4)45-32-19-11-8-16-29(32)30-17-9-12-20-33(30)45/h8-13,16-23,26,29-35,37-38,44-46H,6-7,14-15,24-25,27H2,1-5H3.
What are the key properties of 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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?
4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 774.05 g/mol, XLogP of 11.98, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,8a,9,9a-tetrahydro-4aH-fluoren-9-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 140876090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).