CID 166901879

C52H42N2S — CID 166901879

IUPAC—
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4cc6c(cc4C54CCCCC4)-c4ccccc4C64CCCCC4)cc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C52H42N2S/c1-4-15-35(16-5-1)50-53-47(49-48(54-50)38-18-7-9-22-45(38)55-49)34-25-23-33(24-26-34)36-19-14-21-42-46(36)40-32-43-39(31-44(40)52(42)29-12-3-13-30-52)37-17-6-8-20-41(37)51(43)27-10-2-11-28-51/h1,4-9,14-26,31-32H,2-3,10-13,27-30H2
InChIKeyVHYZCPDLGSGWAF-UHFFFAOYSA-N
MW726.99 g/mol
LogP14.31
Rot. Bonds3

About CID 166901879

CID 166901879 (PubChem CID 166901879) has the molecular formula C52H42N2S and a molecular weight of 726.99 g/mol.

Molecular Properties

Compound NameCID 166901879
PubChem CID166901879
Molecular FormulaC52H42N2S
Molecular Weight726.99 g/mol
Exact Mass726.31
IUPAC Name—
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4cc6c(cc4C54CCCCC4)-c4ccccc4C64CCCCC4)cc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C52H42N2S/c1-4-15-35(16-5-1)50-53-47(49-48(54-50)38-18-7-9-22-45(38)55-49)34-25-23-33(24-26-34)36-19-14-21-42-46(36)40-32-43-39(31-44(40)52(42)29-12-3-13-30-52)37-17-6-8-20-41(37)51(43)27-10-2-11-28-51/h1,4-9,14-26,31-32H,2-3,10-13,27-30H2
InChIKeyVHYZCPDLGSGWAF-UHFFFAOYSA-N
XLogP14.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.99
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166901896
CID 166901896
CID 166901869
CID 166901869
7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 177045419
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
CID 166901834
CID 166901834
CID 166902290
CID 166902290
CID 166903026
CID 166903026
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 149289560
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
CID 166902101
CID 166902101
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of CID 166901879?
The IUPAC name of CID 166901879 (CID 166901879) is not available.
What is the SMILES notation for CID 166901879?
The canonical SMILES for CID 166901879 is c1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4cc6c(cc4C54CCCCC4)-c4ccccc4C64CCCCC4)cc3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of CID 166901879?
The InChIKey is VHYZCPDLGSGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2S/c1-4-15-35(16-5-1)50-53-47(49-48(54-50)38-18-7-9-22-45(38)55-49)34-25-23-33(24-26-34)36-19-14-21-42-46(36)40-32-43-39(31-44(40)52(42)29-12-3-13-30-52)37-17-6-8-20-41(37)51(43)27-10-2-11-28-51/h1,4-9,14-26,31-32H,2-3,10-13,27-30H2.
What are the key properties of CID 166901879?
CID 166901879 has a molecular weight of 726.99 g/mol, XLogP of 14.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166901879 is sourced from PubChem (CID 166901879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).