CID 164759948

C48H42N4S2 — CID 164759948

IUPAC—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C52CCCCC2)CCC1
InChIInChI=1S/C48H42N4S2/c49-25-35(26-50)29-9-7-11-31(17-29)43-23-41-45(53-43)37-19-34-22-40-38(20-33(34)21-39(37)47(41)13-3-1-4-14-47)46-42(48(40)15-5-2-6-16-48)24-44(54-46)32-12-8-10-30(18-32)36(27-51)28-52/h17-24,33-34H,1-16H2
InChIKeyOFRSMXHLRFNXEW-UHFFFAOYSA-N
MW739.03 g/mol
LogP12.64
Rot. Bonds2

About CID 164759948

CID 164759948 (PubChem CID 164759948) has the molecular formula C48H42N4S2 and a molecular weight of 739.03 g/mol.

Molecular Properties

Compound NameCID 164759948
PubChem CID164759948
Molecular FormulaC48H42N4S2
Molecular Weight739.03 g/mol
Exact Mass738.29
IUPAC Name—
SMILESN#CC(C#N)=C1C=C(c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C52CCCCC2)CCC1
InChIInChI=1S/C48H42N4S2/c49-25-35(26-50)29-9-7-11-31(17-29)43-23-41-45(53-43)37-19-34-22-40-38(20-33(34)21-39(37)47(41)13-3-1-4-14-47)46-42(48(40)15-5-2-6-16-48)24-44(54-46)32-12-8-10-30(18-32)36(27-51)28-52/h17-24,33-34H,1-16H2
InChIKeyOFRSMXHLRFNXEW-UHFFFAOYSA-N
XLogP12.64
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.03
LogP ≤ 512.64
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 164759801
CID 164759801
CID 164759003
CID 164759003
CID 164759210
CID 164759210
CID 164759196
CID 164759196
CID 164765026
CID 164765026
CID 164759308
CID 164759308
CID 164765130
CID 164765130
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 164759381
CID 164759381
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
tetrabenzyl 4,11-bis[3-(dicyanomethylidene)cyclohexen-1-yl]-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-3,3,10,10-tetracarboxylate
CID 167051781

Frequently Asked Questions

What is the IUPAC name of CID 164759948?
The IUPAC name of CID 164759948 (CID 164759948) is not available.
What is the SMILES notation for CID 164759948?
The canonical SMILES for CID 164759948 is N#CC(C#N)=C1C=C(c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C3=CC(=C(C#N)C#N)CCC3)cc2C52CCCCC2)CCC1.
What is the InChIKey of CID 164759948?
The InChIKey is OFRSMXHLRFNXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4S2/c49-25-35(26-50)29-9-7-11-31(17-29)43-23-41-45(53-43)37-19-34-22-40-38(20-33(34)21-39(37)47(41)13-3-1-4-14-47)46-42(48(40)15-5-2-6-16-48)24-44(54-46)32-12-8-10-30(18-32)36(27-51)28-52/h17-24,33-34H,1-16H2.
What are the key properties of CID 164759948?
CID 164759948 has a molecular weight of 739.03 g/mol, XLogP of 12.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164759948 is sourced from PubChem (CID 164759948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).