CID 46222758

C47H33AgN4O-3 — CID 46222758

IUPAC—
SMILESCC(C)OC1=Nc2[c-]c1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ag]
InChIInChI=1S/C47H33N4O.Ag/c1-30(2)52-47-35-29-42(51-47)46(34-21-13-6-14-22-34)41-28-27-40(50-41)45(33-19-11-5-12-20-33)39-26-25-38(49-39)44(32-17-9-4-10-18-32)37-24-23-36(48-37)43(35)31-15-7-3-8-16-31;/h3-28,30H,1-2H3;/q-3;/b43-35+,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42+;
InChIKeyHUNBCLXHFYDQCT-PTVNBGAZSA-N
MW777.68 g/mol
LogP11.32
Rot. Bonds5

About CID 46222758

CID 46222758 (PubChem CID 46222758) has the molecular formula C47H33AgN4O-3 and a molecular weight of 777.68 g/mol.

Molecular Properties

Compound NameCID 46222758
PubChem CID46222758
Molecular FormulaC47H33AgN4O-3
Molecular Weight777.68 g/mol
Exact Mass776.17
IUPAC Name—
SMILESCC(C)OC1=Nc2[c-]c1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ag]
InChIInChI=1S/C47H33N4O.Ag/c1-30(2)52-47-35-29-42(51-47)46(34-21-13-6-14-22-34)41-28-27-40(50-41)45(33-19-11-5-12-20-33)39-26-25-38(49-39)44(32-17-9-4-10-18-32)37-24-23-36(48-37)43(35)31-15-7-3-8-16-31;/h3-28,30H,1-2H3;/q-3;/b43-35+,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42+;
InChIKeyHUNBCLXHFYDQCT-PTVNBGAZSA-N
XLogP11.32
TPSA62.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.68
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46222758?
The IUPAC name of CID 46222758 (CID 46222758) is not available.
What is the SMILES notation for CID 46222758?
The canonical SMILES for CID 46222758 is CC(C)OC1=Nc2[c-]c1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ag].
What is the InChIKey of CID 46222758?
The InChIKey is HUNBCLXHFYDQCT-PTVNBGAZSA-N. The full InChI is InChI=1S/C47H33N4O.Ag/c1-30(2)52-47-35-29-42(51-47)46(34-21-13-6-14-22-34)41-28-27-40(50-41)45(33-19-11-5-12-20-33)39-26-25-38(49-39)44(32-17-9-4-10-18-32)37-24-23-36(48-37)43(35)31-15-7-3-8-16-31;/h3-28,30H,1-2H3;/q-3;/b43-35+,43-36-,44-37-,44-38-,45-39-,45-40-,46-41-,46-42+;.
What are the key properties of CID 46222758?
CID 46222758 has a molecular weight of 777.68 g/mol, XLogP of 11.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46222758 is sourced from PubChem (CID 46222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).