CID 129023287

C67H41NO — CID 129023287

IUPAC—
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4-c4c(ccc6c4oc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C67H41NO/c1-3-19-42(20-4-1)60-40-46(41-61(68-60)43-21-5-2-6-22-43)44-23-17-24-45(39-44)47-28-18-35-58-63(47)64-59(38-37-51-50-27-9-16-36-62(50)69-65(51)64)67(58)56-33-14-12-31-54(56)66(55-32-13-15-34-57(55)67)52-29-10-7-25-48(52)49-26-8-11-30-53(49)66/h1-41H
InChIKeyKEBOERMNTCFDMO-UHFFFAOYSA-N
MW876.07 g/mol
LogP16.69
Rot. Bonds4

About CID 129023287

CID 129023287 (PubChem CID 129023287) has the molecular formula C67H41NO and a molecular weight of 876.07 g/mol.

Molecular Properties

Compound NameCID 129023287
PubChem CID129023287
Molecular FormulaC67H41NO
Molecular Weight876.07 g/mol
Exact Mass875.32
IUPAC Name—
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4-c4c(ccc6c4oc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C67H41NO/c1-3-19-42(20-4-1)60-40-46(41-61(68-60)43-21-5-2-6-22-43)44-23-17-24-45(39-44)47-28-18-35-58-63(47)64-59(38-37-51-50-27-9-16-36-62(50)69-65(51)64)67(58)56-33-14-12-31-54(56)66(55-32-13-15-34-57(55)67)52-29-10-7-25-48(52)49-26-8-11-30-53(49)66/h1-41H
InChIKeyKEBOERMNTCFDMO-UHFFFAOYSA-N
XLogP16.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.07
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171583334
2,4-diphenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylpyrimidine
CID 122627082
CID 129023365
CID 129023365
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171601945
CID 129023472
CID 129023472
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 171584220
CID 129023009
CID 129023009
2,6-diphenyl-4-[3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyridine
CID 134272050
4-dibenzofuran-4-yl-6-[3-(9,9-diphenylfluoren-3-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602202
2-[9'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-yl]-4,6-diphenyl-1,3,5-triazine;methane
CID 162212925
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-1,3,5-triazine
CID 153288093

Frequently Asked Questions

What is the IUPAC name of CID 129023287?
The IUPAC name of CID 129023287 (CID 129023287) is not available.
What is the SMILES notation for CID 129023287?
The canonical SMILES for CID 129023287 is c1ccc(-c2cc(-c3cccc(-c4cccc5c4-c4c(ccc6c4oc4ccccc46)C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 129023287?
The InChIKey is KEBOERMNTCFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41NO/c1-3-19-42(20-4-1)60-40-46(41-61(68-60)43-21-5-2-6-22-43)44-23-17-24-45(39-44)47-28-18-35-58-63(47)64-59(38-37-51-50-27-9-16-36-62(50)69-65(51)64)67(58)56-33-14-12-31-54(56)66(55-32-13-15-34-57(55)67)52-29-10-7-25-48(52)49-26-8-11-30-53(49)66/h1-41H.
What are the key properties of CID 129023287?
CID 129023287 has a molecular weight of 876.07 g/mol, XLogP of 16.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023287 is sourced from PubChem (CID 129023287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).