CID 164759052

C46H40N4O2S5 — CID 164759052

IUPAC—
SMILES[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-]
InChIInChI=1S/C46H40N4O2S5/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48/h19-24H,5-18H2,1-2H3
InChIKeyGZQIVTIGDMNKBC-UHFFFAOYSA-N
MW841.19 g/mol
LogP15.13
Rot. Bonds10

About CID 164759052

CID 164759052 (PubChem CID 164759052) has the molecular formula C46H40N4O2S5 and a molecular weight of 841.19 g/mol.

Molecular Properties

Compound NameCID 164759052
PubChem CID164759052
Molecular FormulaC46H40N4O2S5
Molecular Weight841.19 g/mol
Exact Mass840.18
IUPAC Name—
SMILES[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-]
InChIInChI=1S/C46H40N4O2S5/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48/h19-24H,5-18H2,1-2H3
InChIKeyGZQIVTIGDMNKBC-UHFFFAOYSA-N
XLogP15.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.19
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164759052?
The IUPAC name of CID 164759052 (CID 164759052) is not available.
What is the SMILES notation for CID 164759052?
The canonical SMILES for CID 164759052 is [C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].
What is the InChIKey of CID 164759052?
The InChIKey is GZQIVTIGDMNKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O2S5/c1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48/h19-24H,5-18H2,1-2H3.
What are the key properties of CID 164759052?
CID 164759052 has a molecular weight of 841.19 g/mol, XLogP of 15.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759052 is sourced from PubChem (CID 164759052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).