9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione

C44H50O2Si2 — CID 102442250

IUPAC9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
SMILESCC(C)[Si](C#Cc1cc2c3c4c1cccc4c(=O)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cccc(c2=O)c4c1-3)(C(C)C)C(C)C
InChIInChI=1S/C44H50O2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-23-37-41-39-33(31)15-13-17-35(39)44(46)38-24-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36(43(37)45)40(34)42(38)41/h13-18,23-30H,1-12H3
InChIKeyVIWMDIXBPWIWPO-UHFFFAOYSA-N
MW667.05 g/mol
LogP11.58
Rot. Bonds6

About 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione

9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione (PubChem CID 102442250) has the molecular formula C44H50O2Si2 and a molecular weight of 667.05 g/mol. Its IUPAC name is 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione.

Molecular Properties

Compound Name9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
PubChem CID102442250
Molecular FormulaC44H50O2Si2
Molecular Weight667.05 g/mol
Exact Mass666.33
IUPAC Name9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione
SMILESCC(C)[Si](C#Cc1cc2c3c4c1cccc4c(=O)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cccc(c2=O)c4c1-3)(C(C)C)C(C)C
InChIInChI=1S/C44H50O2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-23-37-41-39-33(31)15-13-17-35(39)44(46)38-24-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36(43(37)45)40(34)42(38)41/h13-18,23-30H,1-12H3
InChIKeyVIWMDIXBPWIWPO-UHFFFAOYSA-N
XLogP11.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.05
LogP ≤ 511.58
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione?
The IUPAC name of 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione (CID 102442250) is 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione.
What is the SMILES notation for 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione?
The canonical SMILES for 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione is CC(C)[Si](C#Cc1cc2c3c4c1cccc4c(=O)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4cccc(c2=O)c4c1-3)(C(C)C)C(C)C.
What is the InChIKey of 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione?
The InChIKey is VIWMDIXBPWIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-23-37-41-39-33(31)15-13-17-35(39)44(46)38-24-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36(43(37)45)40(34)42(38)41/h13-18,23-30H,1-12H3.
What are the key properties of 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione?
9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione has a molecular weight of 667.05 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis[2-tri(propan-2-yl)silylethynyl]hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene-12,22-dione is sourced from PubChem (CID 102442250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).