CID 129023539

C66H40N2S — CID 129023539

IUPAC—
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4c-5ccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C66H40N2S/c1-3-18-41(19-4-1)42-34-36-44(37-35-42)59-40-58(43-20-5-2-6-21-43)67-64(68-59)51-26-17-25-48-49-38-39-50-47-24-9-16-33-60(47)69-63(50)62(49)66(61(48)51)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-45(52)46-23-8-11-28-53(46)65/h1-40H
InChIKeyIUSDZELCJZDTTI-UHFFFAOYSA-N
MW893.13 g/mol
LogP16.55
Rot. Bonds4

About CID 129023539

CID 129023539 (PubChem CID 129023539) has the molecular formula C66H40N2S and a molecular weight of 893.13 g/mol.

Molecular Properties

Compound NameCID 129023539
PubChem CID129023539
Molecular FormulaC66H40N2S
Molecular Weight893.13 g/mol
Exact Mass892.29
IUPAC Name—
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4c-5ccc5c4sc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C66H40N2S/c1-3-18-41(19-4-1)42-34-36-44(37-35-42)59-40-58(43-20-5-2-6-21-43)67-64(68-59)51-26-17-25-48-49-38-39-50-47-24-9-16-33-60(47)69-63(50)62(49)66(61(48)51)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-45(52)46-23-8-11-28-53(46)65/h1-40H
InChIKeyIUSDZELCJZDTTI-UHFFFAOYSA-N
XLogP16.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.13
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 129023536
CID 129023536
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
CID 129022961
CID 129022961
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024815
2-(2-dibenzothiophen-4-yl-9,9-diphenylfluoren-3-yl)-4,6-diphenylpyrimidine
CID 137413842
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 166024803
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 142491179

Frequently Asked Questions

What is the IUPAC name of CID 129023539?
The IUPAC name of CID 129023539 (CID 129023539) is not available.
What is the SMILES notation for CID 129023539?
The canonical SMILES for CID 129023539 is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc5c4C4(c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc64)c4c-5ccc5c4sc4ccccc45)n3)cc2)cc1.
What is the InChIKey of CID 129023539?
The InChIKey is IUSDZELCJZDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S/c1-3-18-41(19-4-1)42-34-36-44(37-35-42)59-40-58(43-20-5-2-6-21-43)67-64(68-59)51-26-17-25-48-49-38-39-50-47-24-9-16-33-60(47)69-63(50)62(49)66(61(48)51)56-31-14-12-29-54(56)65(55-30-13-15-32-57(55)66)52-27-10-7-22-45(52)46-23-8-11-28-53(46)65/h1-40H.
What are the key properties of CID 129023539?
CID 129023539 has a molecular weight of 893.13 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023539 is sourced from PubChem (CID 129023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).