CID 164759490

C40H28N6S4 — CID 164759490

IUPAC—
SMILESN#CC(C#N)=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2C42CCCCC2)s1
InChIInChI=1S/C40H28N6S4/c41-19-23(20-42)15-25-7-9-31(47-25)37-45-35-33(49-37)27-18-30-28(17-29(27)39(35)11-3-1-4-12-39)34-36(40(30)13-5-2-6-14-40)46-38(50-34)32-10-8-26(48-32)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2
InChIKeySCBAJISISZURLR-UHFFFAOYSA-N
MW720.97 g/mol
LogP11.38
Rot. Bonds4

About CID 164759490

CID 164759490 (PubChem CID 164759490) has the molecular formula C40H28N6S4 and a molecular weight of 720.97 g/mol.

Molecular Properties

Compound NameCID 164759490
PubChem CID164759490
Molecular FormulaC40H28N6S4
Molecular Weight720.97 g/mol
Exact Mass720.13
IUPAC Name—
SMILESN#CC(C#N)=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2C42CCCCC2)s1
InChIInChI=1S/C40H28N6S4/c41-19-23(20-42)15-25-7-9-31(47-25)37-45-35-33(49-37)27-18-30-28(17-29(27)39(35)11-3-1-4-12-39)34-36(40(30)13-5-2-6-14-40)46-38(50-34)32-10-8-26(48-32)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2
InChIKeySCBAJISISZURLR-UHFFFAOYSA-N
XLogP11.38
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 164759490?
The IUPAC name of CID 164759490 (CID 164759490) is not available.
What is the SMILES notation for CID 164759490?
The canonical SMILES for CID 164759490 is N#CC(C#N)=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2C42CCCCC2)s1.
What is the InChIKey of CID 164759490?
The InChIKey is SCBAJISISZURLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6S4/c41-19-23(20-42)15-25-7-9-31(47-25)37-45-35-33(49-37)27-18-30-28(17-29(27)39(35)11-3-1-4-12-39)34-36(40(30)13-5-2-6-14-40)46-38(50-34)32-10-8-26(48-32)16-24(21-43)22-44/h7-10,15-18H,1-6,11-14H2.
What are the key properties of CID 164759490?
CID 164759490 has a molecular weight of 720.97 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759490 is sourced from PubChem (CID 164759490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).