2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine

C46H34N2S — CID 161130364

IUPAC2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccc(-c6cccc7c6C6(CCCCC6)c6ccccc6-7)cc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H34N2S/c1-4-13-30(14-5-1)40-29-41(48-45(47-40)31-15-6-2-7-16-31)33-22-24-43-38(28-33)37-27-32(21-23-42(37)49-43)34-18-12-19-36-35-17-8-9-20-39(35)46(44(34)36)25-10-3-11-26-46/h1-2,4-9,12-24,27-29H,3,10-11,25-26H2
InChIKeyPQJQSUATTNIENE-UHFFFAOYSA-N
MW646.86 g/mol
LogP12.74
Rot. Bonds4

About 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine

2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine (PubChem CID 161130364) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
PubChem CID161130364
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccc(-c6cccc7c6C6(CCCCC6)c6ccccc6-7)cc5c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H34N2S/c1-4-13-30(14-5-1)40-29-41(48-45(47-40)31-15-6-2-7-16-31)33-22-24-43-38(28-33)37-27-32(21-23-42(37)49-43)34-18-12-19-36-35-17-8-9-20-39(35)46(44(34)36)25-10-3-11-26-46/h1-2,4-9,12-24,27-29H,3,10-11,25-26H2
InChIKeyPQJQSUATTNIENE-UHFFFAOYSA-N
XLogP12.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-diphenyl-6-(4-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)pyrimidine
CID 161309935
2-phenyl-4-(4-phenylphenyl)-6-(7-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 160597973
2,4-diphenyl-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 161432932
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602349
4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902505
2-phenyl-4-(3-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 158169777
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzofuran-2-yl)pyrimidine;2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzothiophen-2-yl)pyrimidine
CID 159948006
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
2-phenyl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]pyrimidine
CID 159087005

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine (CID 161130364) is 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccc(-c6cccc7c6C6(CCCCC6)c6ccccc6-7)cc5c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine?
The InChIKey is PQJQSUATTNIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-4-13-30(14-5-1)40-29-41(48-45(47-40)31-15-6-2-7-16-31)33-22-24-43-38(28-33)37-27-32(21-23-42(37)49-43)34-18-12-19-36-35-17-8-9-20-39(35)46(44(34)36)25-10-3-11-26-46/h1-2,4-9,12-24,27-29H,3,10-11,25-26H2.
What are the key properties of 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine?
2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine has a molecular weight of 646.86 g/mol, XLogP of 12.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine is sourced from PubChem (CID 161130364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).