CID 164759801

C44H38N4S2 — CID 164759801

IUPAC—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C42CCCCC2)CCC1
InChIInChI=1S/C44H38N4S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-37-41(49-39)33-20-36-34(19-35(33)43(37)13-3-1-4-14-43)42-38(44(36)15-5-2-6-16-44)22-40(50-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2
InChIKeyMFRAMRVEKQPZHR-UHFFFAOYSA-N
MW686.95 g/mol
LogP12.09
Rot. Bonds2

About CID 164759801

CID 164759801 (PubChem CID 164759801) has the molecular formula C44H38N4S2 and a molecular weight of 686.95 g/mol.

Molecular Properties

Compound NameCID 164759801
PubChem CID164759801
Molecular FormulaC44H38N4S2
Molecular Weight686.95 g/mol
Exact Mass686.25
IUPAC Name—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C42CCCCC2)CCC1
InChIInChI=1S/C44H38N4S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-37-41(49-39)33-20-36-34(19-35(33)43(37)13-3-1-4-14-43)42-38(44(36)15-5-2-6-16-44)22-40(50-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2
InChIKeyMFRAMRVEKQPZHR-UHFFFAOYSA-N
XLogP12.09
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 164759462
CID 164759462
CID 164759948
CID 164759948
CID 164759196
CID 164759196
CID 164759003
CID 164759003
CID 164759210
CID 164759210
CID 164765130
CID 164765130
CID 164759490
CID 164759490
N-[16-[[cyano(isocyano)methylidene]amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]-1-isocyanomethanimidoyl cyanide
CID 165108775
2-[[5-[4-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051017
CID 164765026
CID 164765026
CID 164759308
CID 164759308
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496

Frequently Asked Questions

What is the IUPAC name of CID 164759801?
The IUPAC name of CID 164759801 (CID 164759801) is not available.
What is the SMILES notation for CID 164759801?
The canonical SMILES for CID 164759801 is N#CC(C#N)=C1C=C(c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C42CCCCC2)CCC1.
What is the InChIKey of CID 164759801?
The InChIKey is MFRAMRVEKQPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4S2/c45-23-31(24-46)27-9-7-11-29(17-27)39-21-37-41(49-39)33-20-36-34(19-35(33)43(37)13-3-1-4-14-43)42-38(44(36)15-5-2-6-16-44)22-40(50-42)30-12-8-10-28(18-30)32(25-47)26-48/h17-22H,1-16H2.
What are the key properties of CID 164759801?
CID 164759801 has a molecular weight of 686.95 g/mol, XLogP of 12.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759801 is sourced from PubChem (CID 164759801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).