CID 134958341

C50H28Br2N7O2Si — CID 134958341

IUPAC—
SMILESCn1c2cc3nc(nc4c5cc6ccccc6cc5c(nc5nc(nc1c1cc6ccccc6cc12)-c1cc2cc(Br)ccc2cc1-5)n4[Si](O)O)-c1cc2cc(Br)ccc2cc1-3
InChIInChI=1S/C50H28Br2N7O2Si/c1-58-44-24-43-35-16-29-10-12-33(51)14-31(29)22-37(35)45(53-43)56-49-41-20-27-8-4-5-9-28(27)21-42(41)50(59(49)62(60)61)57-47-38-18-30-11-13-34(52)15-32(30)23-39(38)46(54-47)55-48(58)40-19-26-7-3-2-6-25(26)17-36(40)44/h2-24,60-61H,1H3/b43-24-,44-24-,55-46+,55-48-,56-45-,56-49+,57-47+,57-50+
InChIKeyAEXZOBFJOSEBAW-CTYNCWBISA-N
MW946.72 g/mol
LogP11.91
Rot. Bonds1

About CID 134958341

CID 134958341 (PubChem CID 134958341) has the molecular formula C50H28Br2N7O2Si and a molecular weight of 946.72 g/mol.

Molecular Properties

Compound NameCID 134958341
PubChem CID134958341
Molecular FormulaC50H28Br2N7O2Si
Molecular Weight946.72 g/mol
Exact Mass944.04
IUPAC Name—
SMILESCn1c2cc3nc(nc4c5cc6ccccc6cc5c(nc5nc(nc1c1cc6ccccc6cc12)-c1cc2cc(Br)ccc2cc1-5)n4[Si](O)O)-c1cc2cc(Br)ccc2cc1-3
InChIInChI=1S/C50H28Br2N7O2Si/c1-58-44-24-43-35-16-29-10-12-33(51)14-31(29)22-37(35)45(53-43)56-49-41-20-27-8-4-5-9-28(27)21-42(41)50(59(49)62(60)61)57-47-38-18-30-11-13-34(52)15-32(30)23-39(38)46(54-47)55-48(58)40-19-26-7-3-2-6-25(26)17-36(40)44/h2-24,60-61H,1H3/b43-24-,44-24-,55-46+,55-48-,56-45-,56-49+,57-47+,57-50+
InChIKeyAEXZOBFJOSEBAW-CTYNCWBISA-N
XLogP11.91
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.72
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 CID 134958341?
The IUPAC name of CID 134958341 (CID 134958341) is not available.
What is the SMILES notation for CID 134958341?
The canonical SMILES for CID 134958341 is Cn1c2cc3nc(nc4c5cc6ccccc6cc5c(nc5nc(nc1c1cc6ccccc6cc12)-c1cc2cc(Br)ccc2cc1-5)n4[Si](O)O)-c1cc2cc(Br)ccc2cc1-3.
What is the InChIKey of CID 134958341?
The InChIKey is AEXZOBFJOSEBAW-CTYNCWBISA-N. The full InChI is InChI=1S/C50H28Br2N7O2Si/c1-58-44-24-43-35-16-29-10-12-33(51)14-31(29)22-37(35)45(53-43)56-49-41-20-27-8-4-5-9-28(27)21-42(41)50(59(49)62(60)61)57-47-38-18-30-11-13-34(52)15-32(30)23-39(38)46(54-47)55-48(58)40-19-26-7-3-2-6-25(26)17-36(40)44/h2-24,60-61H,1H3/b43-24-,44-24-,55-46+,55-48-,56-45-,56-49+,57-47+,57-50+.
What are the key properties of CID 134958341?
CID 134958341 has a molecular weight of 946.72 g/mol, XLogP of 11.91, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134958341 is sourced from PubChem (CID 134958341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).