3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane

C75H115Si7- — CID 177416906

IUPAC3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane
SMILESCC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si-]3[Si]45[Si]6(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si](c7c(C(C)C)cc(C(C)C)cc7C(C)C)(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si]24[Si]365)c(C(C)C)c1
InChIInChI=1S/C75H115Si7/c1-41(2)56-31-61(46(11)12)71(62(32-56)47(13)14)77(72-63(48(15)16)33-57(42(3)4)34-64(72)49(17)18)76-80-79(75-69(54(27)28)39-60(45(9)10)40-70(75)55(29)30)78(82(77,80)81(76,79)80,73-65(50(19)20)35-58(43(5)6)36-66(73)51(21)22)74-67(52(23)24)37-59(44(7)8)38-68(74)53(25)26/h31-55H,1-30H3/q-1
InChIKeyCXFKTXFCSWGCND-UHFFFAOYSA-N
MW1213.35 g/mol
LogP18.49
Rot. Bonds20

About 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane

3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane (PubChem CID 177416906) has the molecular formula C75H115Si7- and a molecular weight of 1213.35 g/mol. Its IUPAC name is 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane.

Molecular Properties

Compound Name3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane
PubChem CID177416906
Molecular FormulaC75H115Si7-
Molecular Weight1213.35 g/mol
Exact Mass1211.74
IUPAC Name3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane
SMILESCC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si-]3[Si]45[Si]6(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si](c7c(C(C)C)cc(C(C)C)cc7C(C)C)(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si]24[Si]365)c(C(C)C)c1
InChIInChI=1S/C75H115Si7/c1-41(2)56-31-61(46(11)12)71(62(32-56)47(13)14)77(72-63(48(15)16)33-57(42(3)4)34-64(72)49(17)18)76-80-79(75-69(54(27)28)39-60(45(9)10)40-70(75)55(29)30)78(82(77,80)81(76,79)80,73-65(50(19)20)35-58(43(5)6)36-66(73)51(21)22)74-67(52(23)24)37-59(44(7)8)38-68(74)53(25)26/h31-55H,1-30H3/q-1
InChIKeyCXFKTXFCSWGCND-UHFFFAOYSA-N
XLogP18.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.35
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane?
The IUPAC name of 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane (CID 177416906) is 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane.
What is the SMILES notation for 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane?
The canonical SMILES for 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane is CC(C)c1cc(C(C)C)c([Si]2(c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si-]3[Si]45[Si]6(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si](c7c(C(C)C)cc(C(C)C)cc7C(C)C)(c7c(C(C)C)cc(C(C)C)cc7C(C)C)[Si]24[Si]365)c(C(C)C)c1.
What is the InChIKey of 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane?
The InChIKey is CXFKTXFCSWGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H115Si7/c1-41(2)56-31-61(46(11)12)71(62(32-56)47(13)14)77(72-63(48(15)16)33-57(42(3)4)34-64(72)49(17)18)76-80-79(75-69(54(27)28)39-60(45(9)10)40-70(75)55(29)30)78(82(77,80)81(76,79)80,73-65(50(19)20)35-58(43(5)6)36-66(73)51(21)22)74-67(52(23)24)37-59(44(7)8)38-68(74)53(25)26/h31-55H,1-30H3/q-1.
What are the key properties of 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane?
3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane has a molecular weight of 1213.35 g/mol, XLogP of 18.49, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,6,6-pentakis[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4,5,6-hexasila-7-silanidapentacyclo[3.2.0.01,3.02,5.02,7]heptane is sourced from PubChem (CID 177416906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).