bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane

C51H40Cl2Si — CID 141041098

IUPACbis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane
SMILESCC1=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc2C1[Si](C)(c1ccccc1)C1C(C)=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc21
InChIInChI=1S/C51H40Cl2Si/c1-29-48(52)46-38(42-27-33-17-7-13-31-15-9-21-36(42)44(31)33)23-11-25-40(46)50(29)54(3,35-19-5-4-6-20-35)51-30(2)49(53)47-39(24-12-26-41(47)51)43-28-34-18-8-14-32-16-10-22-37(43)45(32)34/h4-26,42-43,50-51H,27-28H2,1-3H3
InChIKeyNTIPKHNZRJBFKZ-UHFFFAOYSA-N
MW751.87 g/mol
LogP13.27
Rot. Bonds5

About bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane

bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane (PubChem CID 141041098) has the molecular formula C51H40Cl2Si and a molecular weight of 751.87 g/mol. Its IUPAC name is bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane.

Molecular Properties

Compound Namebis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane
PubChem CID141041098
Molecular FormulaC51H40Cl2Si
Molecular Weight751.87 g/mol
Exact Mass750.23
IUPAC Namebis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane
SMILESCC1=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc2C1[Si](C)(c1ccccc1)C1C(C)=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc21
InChIInChI=1S/C51H40Cl2Si/c1-29-48(52)46-38(42-27-33-17-7-13-31-15-9-21-36(42)44(31)33)23-11-25-40(46)50(29)54(3,35-19-5-4-6-20-35)51-30(2)49(53)47-39(24-12-26-41(47)51)43-28-34-18-8-14-32-16-10-22-37(43)45(32)34/h4-26,42-43,50-51H,27-28H2,1-3H3
InChIKeyNTIPKHNZRJBFKZ-UHFFFAOYSA-N
XLogP13.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane?
The IUPAC name of bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane (CID 141041098) is bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane.
What is the SMILES notation for bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane?
The canonical SMILES for bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane is CC1=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc2C1[Si](C)(c1ccccc1)C1C(C)=C(Cl)c2c(C3Cc4cccc5cccc3c45)cccc21.
What is the InChIKey of bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane?
The InChIKey is NTIPKHNZRJBFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40Cl2Si/c1-29-48(52)46-38(42-27-33-17-7-13-31-15-9-21-36(42)44(31)33)23-11-25-40(46)50(29)54(3,35-19-5-4-6-20-35)51-30(2)49(53)47-39(24-12-26-41(47)51)43-28-34-18-8-14-32-16-10-22-37(43)45(32)34/h4-26,42-43,50-51H,27-28H2,1-3H3.
What are the key properties of bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane?
bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane has a molecular weight of 751.87 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-chloro-4-(1,2-dihydroacenaphthylen-1-yl)-2-methyl-1H-inden-1-yl]-methyl-phenylsilane is sourced from PubChem (CID 141041098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).