CID 175335798

C56H46O2Si — CID 175335798

IUPAC—
SMILESCc1ccc(C2=Cc3c(cc4c(c3-c3ccc5ccccc5c3)CCC4)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc2c(c3-c3ccc4ccccc4c3)CCC2)o1
InChIInChI=1S/C56H46O2Si/c1-33-17-23-53(57-33)47-29-49-45(27-39-13-7-15-43(39)55(49)41-21-19-35-9-3-5-11-37(35)25-41)51(47)31-59-32-52-46-28-40-14-8-16-44(40)56(42-22-20-36-10-4-6-12-38(36)26-42)50(46)30-48(52)54-24-18-34(2)58-54/h3-6,9-12,17-30,51-52H,7-8,13-16,31-32H2,1-2H3
InChIKeyVRAMUCOUTPENSU-UHFFFAOYSA-N
MW779.07 g/mol
LogP14.62
Rot. Bonds8

About CID 175335798

CID 175335798 (PubChem CID 175335798) has the molecular formula C56H46O2Si and a molecular weight of 779.07 g/mol.

Molecular Properties

Compound NameCID 175335798
PubChem CID175335798
Molecular FormulaC56H46O2Si
Molecular Weight779.07 g/mol
Exact Mass778.33
IUPAC Name—
SMILESCc1ccc(C2=Cc3c(cc4c(c3-c3ccc5ccccc5c3)CCC4)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc2c(c3-c3ccc4ccccc4c3)CCC2)o1
InChIInChI=1S/C56H46O2Si/c1-33-17-23-53(57-33)47-29-49-45(27-39-13-7-15-43(39)55(49)41-21-19-35-9-3-5-11-37(35)25-41)51(47)31-59-32-52-46-28-40-14-8-16-44(40)56(42-22-20-36-10-4-6-12-38(36)26-42)50(46)30-48(52)54-24-18-34(2)58-54/h3-6,9-12,17-30,51-52H,7-8,13-16,31-32H2,1-2H3
InChIKeyVRAMUCOUTPENSU-UHFFFAOYSA-N
XLogP14.62
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-(10-naphthalen-2-ylanthracen-9-yl)-7,8,9,10-tetrahydronaphtho[2,3-b][1]benzofuran
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2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
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N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
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CID 174047742
9-[4-(2-cyclopentylnaphthalen-1-yl)phenyl]-10-naphthalen-2-ylanthracene
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CID 175048024
2-(2,3,5,6-tetramethylphenyl)naphthalene
CID 90733282

Frequently Asked Questions

What is the IUPAC name of CID 175335798?
The IUPAC name of CID 175335798 (CID 175335798) is not available.
What is the SMILES notation for CID 175335798?
The canonical SMILES for CID 175335798 is Cc1ccc(C2=Cc3c(cc4c(c3-c3ccc5ccccc5c3)CCC4)C2C[Si]CC2C(c3ccc(C)o3)=Cc3c2cc2c(c3-c3ccc4ccccc4c3)CCC2)o1.
What is the InChIKey of CID 175335798?
The InChIKey is VRAMUCOUTPENSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46O2Si/c1-33-17-23-53(57-33)47-29-49-45(27-39-13-7-15-43(39)55(49)41-21-19-35-9-3-5-11-37(35)25-41)51(47)31-59-32-52-46-28-40-14-8-16-44(40)56(42-22-20-36-10-4-6-12-38(36)26-42)50(46)30-48(52)54-24-18-34(2)58-54/h3-6,9-12,17-30,51-52H,7-8,13-16,31-32H2,1-2H3.
What are the key properties of CID 175335798?
CID 175335798 has a molecular weight of 779.07 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175335798 is sourced from PubChem (CID 175335798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).