CID 172504684

C50H34N4OSi — CID 172504684

IUPAC—
SMILESC[Si]1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)ccc3c3cccc1c32
InChIInChI=1S/C50H34N4OSi/c1-56(2)46-24-11-21-42-40-27-26-34(30-45(40)54(49(42)46)50-47(56)25-12-28-51-50)55-33-14-9-13-32(29-33)52-31-53-43-22-8-7-19-39(43)37-17-5-3-15-35(37)36-16-4-6-18-38(36)41-20-10-23-44(52)48(41)53/h3-30H,1-2H3
InChIKeyLTEVSSJWWJCWDE-UHFFFAOYSA-N
MW734.94 g/mol
LogP10.44
Rot. Bonds3

About CID 172504684

CID 172504684 (PubChem CID 172504684) has the molecular formula C50H34N4OSi and a molecular weight of 734.94 g/mol.

Molecular Properties

Compound NameCID 172504684
PubChem CID172504684
Molecular FormulaC50H34N4OSi
Molecular Weight734.94 g/mol
Exact Mass734.25
IUPAC Name—
SMILESC[Si]1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)ccc3c3cccc1c32
InChIInChI=1S/C50H34N4OSi/c1-56(2)46-24-11-21-42-40-27-26-34(30-45(40)54(49(42)46)50-47(56)25-12-28-51-50)55-33-14-9-13-32(29-33)52-31-53-43-22-8-7-19-39(43)37-17-5-3-15-35(37)36-16-4-6-18-38(36)41-20-10-23-44(52)48(41)53/h3-30H,1-2H3
InChIKeyLTEVSSJWWJCWDE-UHFFFAOYSA-N
XLogP10.44
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 177303491
CID 177303491
CID 171436483
CID 171436483
CID 171578879
CID 171578879
CID 169309488
CID 169309488
CID 164734024
CID 164734024
CID 164733886
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CID 171731765

Frequently Asked Questions

What is the IUPAC name of CID 172504684?
The IUPAC name of CID 172504684 (CID 172504684) is not available.
What is the SMILES notation for CID 172504684?
The canonical SMILES for CID 172504684 is C[Si]1(C)c2cccnc2-n2c3cc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)ccc3c3cccc1c32.
What is the InChIKey of CID 172504684?
The InChIKey is LTEVSSJWWJCWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4OSi/c1-56(2)46-24-11-21-42-40-27-26-34(30-45(40)54(49(42)46)50-47(56)25-12-28-51-50)55-33-14-9-13-32(29-33)52-31-53-43-22-8-7-19-39(43)37-17-5-3-15-35(37)36-16-4-6-18-38(36)41-20-10-23-44(52)48(41)53/h3-30H,1-2H3.
What are the key properties of CID 172504684?
CID 172504684 has a molecular weight of 734.94 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504684 is sourced from PubChem (CID 172504684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).