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

C44H50Br2Si2 — CID 122400584

IUPAC2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cccc3c(Br)cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5cccc6c(Br)cc1c(c65)c4c32)(C(C)C)C(C)C
InChIInChI=1S/C44H50Br2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-33-15-13-17-35-40(46)24-38-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36-39(45)23-37(31)43(42(34)36)44(38)41(33)35/h13-18,23-30H,1-12H3
InChIKeyLTWAICMYEZUPIW-UHFFFAOYSA-N
MW794.86 g/mol
LogP14.99
Rot. Bonds6

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

2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 122400584) has the molecular formula C44H50Br2Si2 and a molecular weight of 794.86 g/mol. Its IUPAC name is 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID122400584
Molecular FormulaC44H50Br2Si2
Molecular Weight794.86 g/mol
Exact Mass792.18
IUPAC Name2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cccc3c(Br)cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5cccc6c(Br)cc1c(c65)c4c32)(C(C)C)C(C)C
InChIInChI=1S/C44H50Br2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-33-15-13-17-35-40(46)24-38-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36-39(45)23-37(31)43(42(34)36)44(38)41(33)35/h13-18,23-30H,1-12H3
InChIKeyLTWAICMYEZUPIW-UHFFFAOYSA-N
XLogP14.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

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9-([1,1':3',1''-Terphenyl]-5'-yl)-10-bromoanthracene
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1,8-Dibromopyrene
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2-Bromo-9,10-di(naphthalen-2-yl)anthracene
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3,9-Dibromoperylene
CID 11825735

Frequently Asked Questions

What is the IUPAC name of 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane (CID 122400584) is 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cccc3c(Br)cc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5cccc6c(Br)cc1c(c65)c4c32)(C(C)C)C(C)C.
What is the InChIKey of 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is LTWAICMYEZUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Br2Si2/c1-25(2)47(26(3)4,27(5)6)21-19-31-33-15-13-17-35-40(46)24-38-32(20-22-48(28(7)8,29(9)10)30(11)12)34-16-14-18-36-39(45)23-37(31)43(42(34)36)44(38)41(33)35/h13-18,23-30H,1-12H3.
What are the key properties of 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane?
2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 794.86 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,18-dibromo-22-[2-tri(propan-2-yl)silylethynyl]-12-hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 122400584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).