CID 166901896

C58H46N2S — CID 166901896

IUPAC—
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C58H46N2S/c1-4-16-39(17-5-1)56-59-53(55-54(60-56)44-21-7-9-25-51(44)61-55)41-19-14-18-40(34-41)37-26-28-38(29-27-37)42-22-15-24-48-52(42)46-36-49-45(35-50(46)58(48)32-12-3-13-33-58)43-20-6-8-23-47(43)57(49)30-10-2-11-31-57/h1,4-9,14-29,34-36H,2-3,10-13,30-33H2
InChIKeyYXDRKEQUUANQFB-UHFFFAOYSA-N
MW803.09 g/mol
LogP15.97
Rot. Bonds4

About CID 166901896

CID 166901896 (PubChem CID 166901896) has the molecular formula C58H46N2S and a molecular weight of 803.09 g/mol.

Molecular Properties

Compound NameCID 166901896
PubChem CID166901896
Molecular FormulaC58H46N2S
Molecular Weight803.09 g/mol
Exact Mass802.34
IUPAC Name—
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C58H46N2S/c1-4-16-39(17-5-1)56-59-53(55-54(60-56)44-21-7-9-25-51(44)61-55)41-19-14-18-40(34-41)37-26-28-38(29-27-37)42-22-15-24-48-52(42)46-36-49-45(35-50(46)58(48)32-12-3-13-33-58)43-20-6-8-23-47(43)57(49)30-10-2-11-31-57/h1,4-9,14-29,34-36H,2-3,10-13,30-33H2
InChIKeyYXDRKEQUUANQFB-UHFFFAOYSA-N
XLogP15.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166901879
CID 166901879
CID 166901869
CID 166901869
CID 166901834
CID 166901834
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367813
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160653174
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367769
CID 166903026
CID 166903026
2,4-diphenyl-6-[3-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 159060876
2-phenyl-4-(3-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 159019694
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159255528

Frequently Asked Questions

What is the IUPAC name of CID 166901896?
The IUPAC name of CID 166901896 (CID 166901896) is not available.
What is the SMILES notation for CID 166901896?
The canonical SMILES for CID 166901896 is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7c(cc5C65CCCCC5)-c5ccccc5C75CCCCC5)cc4)c3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of CID 166901896?
The InChIKey is YXDRKEQUUANQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2S/c1-4-16-39(17-5-1)56-59-53(55-54(60-56)44-21-7-9-25-51(44)61-55)41-19-14-18-40(34-41)37-26-28-38(29-27-37)42-22-15-24-48-52(42)46-36-49-45(35-50(46)58(48)32-12-3-13-33-58)43-20-6-8-23-47(43)57(49)30-10-2-11-31-57/h1,4-9,14-29,34-36H,2-3,10-13,30-33H2.
What are the key properties of CID 166901896?
CID 166901896 has a molecular weight of 803.09 g/mol, XLogP of 15.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166901896 is sourced from PubChem (CID 166901896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).