CID 164759299

C44H34N4O4S4 — CID 164759299

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2C2(CCCCC2)O4)s1
InChIInChI=1S/C44H34N4O4S4/c1-48-26(24-47)15-28-17-36(50-3)42(54-28)38-21-32-40(56-38)30-19-33-29(18-34(30)52-44(32)12-8-5-9-13-44)39-31(43(51-33)10-6-4-7-11-43)20-37(55-39)41-35(49-2)16-27(53-41)14-25(22-45)23-46/h14-21H,4-13H2,2-3H3/b26-15+
InChIKeyKSSWAQZIFPXSKF-CVKSISIWSA-N
MW811.05 g/mol
LogP12.94
Rot. Bonds6

About CID 164759299

CID 164759299 (PubChem CID 164759299) has the molecular formula C44H34N4O4S4 and a molecular weight of 811.05 g/mol.

Molecular Properties

Compound NameCID 164759299
PubChem CID164759299
Molecular FormulaC44H34N4O4S4
Molecular Weight811.05 g/mol
Exact Mass810.15
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2C2(CCCCC2)O4)s1
InChIInChI=1S/C44H34N4O4S4/c1-48-26(24-47)15-28-17-36(50-3)42(54-28)38-21-32-40(56-38)30-19-33-29(18-34(30)52-44(32)12-8-5-9-13-44)39-31(43(51-33)10-6-4-7-11-43)20-37(55-39)41-35(49-2)16-27(53-41)14-25(22-45)23-46/h14-21H,4-13H2,2-3H3/b26-15+
InChIKeyKSSWAQZIFPXSKF-CVKSISIWSA-N
XLogP12.94
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 164759299?
The IUPAC name of CID 164759299 (CID 164759299) is not available.
What is the SMILES notation for CID 164759299?
The canonical SMILES for CID 164759299 is [C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2C2(CCCCC2)O4)s1.
What is the InChIKey of CID 164759299?
The InChIKey is KSSWAQZIFPXSKF-CVKSISIWSA-N. The full InChI is InChI=1S/C44H34N4O4S4/c1-48-26(24-47)15-28-17-36(50-3)42(54-28)38-21-32-40(56-38)30-19-33-29(18-34(30)52-44(32)12-8-5-9-13-44)39-31(43(51-33)10-6-4-7-11-43)20-37(55-39)41-35(49-2)16-27(53-41)14-25(22-45)23-46/h14-21H,4-13H2,2-3H3/b26-15+.
What are the key properties of CID 164759299?
CID 164759299 has a molecular weight of 811.05 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759299 is sourced from PubChem (CID 164759299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).