CID 129022961

C66H40N2S — CID 129022961

IUPAC—
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4c(ccc6c4sc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2S/c1-3-17-42(18-4-1)59-40-60(68-64(67-59)44-19-5-2-6-20-44)43-33-31-41(32-34-43)45-35-37-53-50(39-45)62-58(38-36-49-48-23-9-16-30-61(48)69-63(49)62)66(53)56-28-14-12-26-54(56)65(55-27-13-15-29-57(55)66)51-24-10-7-21-46(51)47-22-8-11-25-52(47)65/h1-40H
InChIKeyOOJFFPVJJFPVIW-UHFFFAOYSA-N
MW893.13 g/mol
LogP16.55
Rot. Bonds4

About CID 129022961

CID 129022961 (PubChem CID 129022961) has the molecular formula C66H40N2S and a molecular weight of 893.13 g/mol.

Molecular Properties

Compound NameCID 129022961
PubChem CID129022961
Molecular FormulaC66H40N2S
Molecular Weight893.13 g/mol
Exact Mass892.29
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4c(ccc6c4sc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C66H40N2S/c1-3-17-42(18-4-1)59-40-60(68-64(67-59)44-19-5-2-6-20-44)43-33-31-41(32-34-43)45-35-37-53-50(39-45)62-58(38-36-49-48-23-9-16-30-61(48)69-63(49)62)66(53)56-28-14-12-26-54(56)65(55-27-13-15-29-57(55)66)51-24-10-7-21-46(51)47-22-8-11-25-52(47)65/h1-40H
InChIKeyOOJFFPVJJFPVIW-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

2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
CID 129023536
CID 129023536
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
CID 129023539
CID 129023539
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573512
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-(4-dibenzothiophen-3-ylphenyl)-6-[2-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171603348
CID 166996017
CID 166996017
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094

Frequently Asked Questions

What is the IUPAC name of CID 129022961?
The IUPAC name of CID 129022961 (CID 129022961) is not available.
What is the SMILES notation for CID 129022961?
The canonical SMILES for CID 129022961 is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4c(ccc6c4sc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 129022961?
The InChIKey is OOJFFPVJJFPVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2S/c1-3-17-42(18-4-1)59-40-60(68-64(67-59)44-19-5-2-6-20-44)43-33-31-41(32-34-43)45-35-37-53-50(39-45)62-58(38-36-49-48-23-9-16-30-61(48)69-63(49)62)66(53)56-28-14-12-26-54(56)65(55-27-13-15-29-57(55)66)51-24-10-7-21-46(51)47-22-8-11-25-52(47)65/h1-40H.
What are the key properties of CID 129022961?
CID 129022961 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 129022961 is sourced from PubChem (CID 129022961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).