CID 164759092

C44H32N4O4S6 — CID 164759092

IUPAC—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1
InChIInChI=1S/C44H32N4O4S6/c1-48-24(22-47)15-26-17-28(50-3)36(54-26)32-19-30-38(56-32)40-34(44(52-30)12-8-5-9-13-44)42-41(58-40)33-39(57-42)37-29(51-43(33)10-6-4-7-11-43)18-31(55-37)35-27(49-2)16-25(53-35)14-23(20-45)21-46/h14-19H,4-13H2,2-3H3/b24-15+
InChIKeyCGSNEQNDLRHQTA-BUVRLJJBSA-N
MW873.17 g/mol
LogP14.21
Rot. Bonds6

About CID 164759092

CID 164759092 (PubChem CID 164759092) has the molecular formula C44H32N4O4S6 and a molecular weight of 873.17 g/mol.

Molecular Properties

Compound NameCID 164759092
PubChem CID164759092
Molecular FormulaC44H32N4O4S6
Molecular Weight873.17 g/mol
Exact Mass872.07
IUPAC Name—
SMILES[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1
InChIInChI=1S/C44H32N4O4S6/c1-48-24(22-47)15-26-17-28(50-3)36(54-26)32-19-30-38(56-32)40-34(44(52-30)12-8-5-9-13-44)42-41(58-40)33-39(57-42)37-29(51-43(33)10-6-4-7-11-43)18-31(55-37)35-27(49-2)16-25(53-35)14-23(20-45)21-46/h14-19H,4-13H2,2-3H3/b24-15+
InChIKeyCGSNEQNDLRHQTA-BUVRLJJBSA-N
XLogP14.21
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.17
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 164759092?
The IUPAC name of CID 164759092 (CID 164759092) is not available.
What is the SMILES notation for CID 164759092?
The canonical SMILES for CID 164759092 is [C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)cc2OC52CCCCC2)s1.
What is the InChIKey of CID 164759092?
The InChIKey is CGSNEQNDLRHQTA-BUVRLJJBSA-N. The full InChI is InChI=1S/C44H32N4O4S6/c1-48-24(22-47)15-26-17-28(50-3)36(54-26)32-19-30-38(56-32)40-34(44(52-30)12-8-5-9-13-44)42-41(58-40)33-39(57-42)37-29(51-43(33)10-6-4-7-11-43)18-31(55-37)35-27(49-2)16-25(53-35)14-23(20-45)21-46/h14-19H,4-13H2,2-3H3/b24-15+.
What are the key properties of CID 164759092?
CID 164759092 has a molecular weight of 873.17 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759092 is sourced from PubChem (CID 164759092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).