2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane

C52H54F4S2Si2 — CID 56655530

IUPAC2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3cc(-c4cc(F)cc(F)c4)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(-c4cc(F)cc(F)c4)sc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C52H54F4S2Si2/c1-29(2)59(30(3)4,31(5)6)15-13-43-45-21-37-23-49(35-17-39(53)25-40(54)18-35)58-52(37)28-48(45)44(14-16-60(32(7)8,33(9)10)34(11)12)46-22-38-24-50(57-51(38)27-47(43)46)36-19-41(55)26-42(56)20-36/h17-34H,1-12H3
InChIKeyANVAHNCOPHRAJN-UHFFFAOYSA-N
MW875.30 g/mol
LogP17.45
Rot. Bonds8

About 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane

2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 56655530) has the molecular formula C52H54F4S2Si2 and a molecular weight of 875.30 g/mol. Its IUPAC name is 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID56655530
Molecular FormulaC52H54F4S2Si2
Molecular Weight875.30 g/mol
Exact Mass874.31
IUPAC Name2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3cc(-c4cc(F)cc(F)c4)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(-c4cc(F)cc(F)c4)sc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C52H54F4S2Si2/c1-29(2)59(30(3)4,31(5)6)15-13-43-45-21-37-23-49(35-17-39(53)25-40(54)18-35)58-52(37)28-48(45)44(14-16-60(32(7)8,33(9)10)34(11)12)46-22-38-24-50(57-51(38)27-47(43)46)36-19-41(55)26-42(56)20-36/h17-34H,1-12H3
InChIKeyANVAHNCOPHRAJN-UHFFFAOYSA-N
XLogP17.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.30
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane (CID 56655530) is 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3cc(-c4cc(F)cc(F)c4)sc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(-c4cc(F)cc(F)c4)sc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is ANVAHNCOPHRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F4S2Si2/c1-29(2)59(30(3)4,31(5)6)15-13-43-45-21-37-23-49(35-17-39(53)25-40(54)18-35)58-52(37)28-48(45)44(14-16-60(32(7)8,33(9)10)34(11)12)46-22-38-24-50(57-51(38)27-47(43)46)36-19-41(55)26-42(56)20-36/h17-34H,1-12H3.
What are the key properties of 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane?
2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 875.30 g/mol, XLogP of 17.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,17-bis(3,5-difluorophenyl)-12-[2-tri(propan-2-yl)silylethynyl]-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-2-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 56655530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).