2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C62H46N2S — CID 168803576

IUPAC2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc(-c7ccc8c(c7)sc7ccccc78)ccc5C65C6CC7CC(C6)CC5C7)cc4)c3)n2)cc1
InChIInChI=1S/C62H46N2S/c1-3-10-42(11-4-1)57-37-58(43-12-5-2-6-13-43)64-61(63-57)48-15-9-14-44(33-48)40-18-20-41(21-19-40)45-23-26-55-53(34-45)54-35-46(47-22-25-52-51-16-7-8-17-59(51)65-60(52)36-47)24-27-56(54)62(55)49-29-38-28-39(31-49)32-50(62)30-38/h1-27,33-39,49-50H,28-32H2
InChIKeyLVCXNDMFTVEJKI-UHFFFAOYSA-N
MW851.13 g/mol
LogP16.57
Rot. Bonds6

About 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 168803576) has the molecular formula C62H46N2S and a molecular weight of 851.13 g/mol. Its IUPAC name is 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID168803576
Molecular FormulaC62H46N2S
Molecular Weight851.13 g/mol
Exact Mass850.34
IUPAC Name2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc(-c7ccc8c(c7)sc7ccccc78)ccc5C65C6CC7CC(C6)CC5C7)cc4)c3)n2)cc1
InChIInChI=1S/C62H46N2S/c1-3-10-42(11-4-1)57-37-58(43-12-5-2-6-13-43)64-61(63-57)48-15-9-14-44(33-48)40-18-20-41(21-19-40)45-23-26-55-53(34-45)54-35-46(47-22-25-52-51-16-7-8-17-59(51)65-60(52)36-47)24-27-56(54)62(55)49-29-38-28-39(31-49)32-50(62)30-38/h1-27,33-39,49-50H,28-32H2
InChIKeyLVCXNDMFTVEJKI-UHFFFAOYSA-N
XLogP16.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
4,6-diphenyl-2-spiro[adamantane-2,12'-fluoreno[1,2-b][1]benzothiole]-9'-ylpyrimidine
CID 168834543
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 168803576) is 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)-c5cc(-c7ccc8c(c7)sc7ccccc78)ccc5C65C6CC7CC(C6)CC5C7)cc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is LVCXNDMFTVEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2S/c1-3-10-42(11-4-1)57-37-58(43-12-5-2-6-13-43)64-61(63-57)48-15-9-14-44(33-48)40-18-20-41(21-19-40)45-23-26-55-53(34-45)54-35-46(47-22-25-52-51-16-7-8-17-59(51)65-60(52)36-47)24-27-56(54)62(55)49-29-38-28-39(31-49)32-50(62)30-38/h1-27,33-39,49-50H,28-32H2.
What are the key properties of 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 851.13 g/mol, XLogP of 16.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 168803576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).