CID 167050664

C40H28N4S5 — CID 167050664

IUPAC—
SMILESN#CC(C#N)=Cc1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(-c4ccc(C=C(C#N)C#N)s4)sc23)s1
InChIInChI=1S/C40H28N4S5/c41-19-23(20-42)15-25-7-9-28(45-25)27-17-31-33(39(27)11-3-1-4-12-39)34-37(48-31)38-35(40(34)13-5-2-6-14-40)36-32(49-38)18-30(47-36)29-10-8-26(46-29)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2
InChIKeyXSDCAFHLLFVUBJ-UHFFFAOYSA-N
MW725.03 g/mol
LogP12.66
Rot. Bonds4

About CID 167050664

CID 167050664 (PubChem CID 167050664) has the molecular formula C40H28N4S5 and a molecular weight of 725.03 g/mol.

Molecular Properties

Compound NameCID 167050664
PubChem CID167050664
Molecular FormulaC40H28N4S5
Molecular Weight725.03 g/mol
Exact Mass724.09
IUPAC Name—
SMILESN#CC(C#N)=Cc1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(-c4ccc(C=C(C#N)C#N)s4)sc23)s1
InChIInChI=1S/C40H28N4S5/c41-19-23(20-42)15-25-7-9-28(45-25)27-17-31-33(39(27)11-3-1-4-12-39)34-37(48-31)38-35(40(34)13-5-2-6-14-40)36-32(49-38)18-30(47-36)29-10-8-26(46-29)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2
InChIKeyXSDCAFHLLFVUBJ-UHFFFAOYSA-N
XLogP12.66
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167050664?
The IUPAC name of CID 167050664 (CID 167050664) is not available.
What is the SMILES notation for CID 167050664?
The canonical SMILES for CID 167050664 is N#CC(C#N)=Cc1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3cc(-c4ccc(C=C(C#N)C#N)s4)sc23)s1.
What is the InChIKey of CID 167050664?
The InChIKey is XSDCAFHLLFVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4S5/c41-19-23(20-42)15-25-7-9-28(45-25)27-17-31-33(39(27)11-3-1-4-12-39)34-37(48-31)38-35(40(34)13-5-2-6-14-40)36-32(49-38)18-30(47-36)29-10-8-26(46-29)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2.
What are the key properties of CID 167050664?
CID 167050664 has a molecular weight of 725.03 g/mol, XLogP of 12.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167050664 is sourced from PubChem (CID 167050664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).