CID 164759010

C44H32N4O2S6 — CID 164759010

IUPAC—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1C21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C41CCCCC1
InChIInChI=1S/C44H32N4O2S6/c1-49-29-15-25(13-23(19-45)20-46)51-37(29)31-17-27-35(53-31)39-33(43(27)9-5-3-6-10-43)41-42(55-39)34-40(56-41)36-28(44(34)11-7-4-8-12-44)18-32(54-36)38-30(50-2)16-26(52-38)14-24(21-47)22-48/h13-18H,3-12H2,1-2H3
InChIKeyYURSIPPRMOEXEH-UHFFFAOYSA-N
MW841.17 g/mol
LogP13.88
Rot. Bonds6

About CID 164759010

CID 164759010 (PubChem CID 164759010) has the molecular formula C44H32N4O2S6 and a molecular weight of 841.17 g/mol.

Molecular Properties

Compound NameCID 164759010
PubChem CID164759010
Molecular FormulaC44H32N4O2S6
Molecular Weight841.17 g/mol
Exact Mass840.08
IUPAC Name—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1C21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C41CCCCC1
InChIInChI=1S/C44H32N4O2S6/c1-49-29-15-25(13-23(19-45)20-46)51-37(29)31-17-27-35(53-31)39-33(43(27)9-5-3-6-10-43)41-42(55-39)34-40(56-41)36-28(44(34)11-7-4-8-12-44)18-32(54-36)38-30(50-2)16-26(52-38)14-24(21-47)22-48/h13-18H,3-12H2,1-2H3
InChIKeyYURSIPPRMOEXEH-UHFFFAOYSA-N
XLogP13.88
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.17
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 164759010?
The IUPAC name of CID 164759010 (CID 164759010) is not available.
What is the SMILES notation for CID 164759010?
The canonical SMILES for CID 164759010 is COc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1C21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C41CCCCC1.
What is the InChIKey of CID 164759010?
The InChIKey is YURSIPPRMOEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O2S6/c1-49-29-15-25(13-23(19-45)20-46)51-37(29)31-17-27-35(53-31)39-33(43(27)9-5-3-6-10-43)41-42(55-39)34-40(56-41)36-28(44(34)11-7-4-8-12-44)18-32(54-36)38-30(50-2)16-26(52-38)14-24(21-47)22-48/h13-18H,3-12H2,1-2H3.
What are the key properties of CID 164759010?
CID 164759010 has a molecular weight of 841.17 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759010 is sourced from PubChem (CID 164759010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).